1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(5-carbamoyl-2-hydroxy-3,4-dihydro-2H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

2.1.2 InChI

InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)

2.1.3 InChI Key

IDBZKGQRLBFUFQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(=CN(C1O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N

2.2 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₁N₇O₁₅P₂
Molecular Weight	683.5 g/mol
XLogP3	-6.3
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	11
Exact Mass	683.13533730 g/mol
Monoisotopic Mass	683.13533730 g/mol
Topological Polar Surface Area	338 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1220
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

IDBZKGQRLBFUFQ-UHFFFAOYSA-N

IDBZKGQRLBFUFQ-UHFFFAOYSA-N

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