[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate

C17H20ClN6O15P3 — CID 172873666

IUPAC[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2OC(=O)c2cc(Cl)ccc2N)c(=O)[nH]1
InChIInChI=1S/C17H20ClN6O15P3/c18-6-1-2-8(19)7(3-6)16(27)37-12-11(25)9(4-35-41(31,32)39-42(33,34)38-40(28,29)30)36-15(12)24-5-21-10-13(24)22-17(20)23-14(10)26/h1-3,5,9,11-12,15,25H,4,19H2,(H,31,32)(H,33,34)(H2,28,29,30)(H3,20,22,23,26)/t9-,11-,12-,15-/m1/s1
InChIKeyRYUSPBGDQHPCRE-SDBHATRESA-N
MW676.75 g/mol
LogP-0.24
Rot. Bonds10

About [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate

[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate (PubChem CID 172873666) has the molecular formula C17H20ClN6O15P3 and a molecular weight of 676.75 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate
PubChem CID172873666
Molecular FormulaC17H20ClN6O15P3
Molecular Weight676.75 g/mol
Exact Mass675.99
IUPAC Name[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2OC(=O)c2cc(Cl)ccc2N)c(=O)[nH]1
InChIInChI=1S/C17H20ClN6O15P3/c18-6-1-2-8(19)7(3-6)16(27)37-12-11(25)9(4-35-41(31,32)39-42(33,34)38-40(28,29)30)36-15(12)24-5-21-10-13(24)22-17(20)23-14(10)26/h1-3,5,9,11-12,15,25H,4,19H2,(H,31,32)(H,33,34)(H2,28,29,30)(H3,20,22,23,26)/t9-,11-,12-,15-/m1/s1
InChIKeyRYUSPBGDQHPCRE-SDBHATRESA-N
XLogP-0.24
TPSA331.19 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.75
LogP ≤ 5-0.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate with MolForge

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Related Compounds

[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate
CID 172873717
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate
CID 172874567
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 170421052
[(2R,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate
CID 172873299
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(trifluoromethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146192885
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
lithium;[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096394
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate
CID 172874391
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-bromobenzoate
CID 172873701

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate?
The IUPAC name of [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate (CID 172873666) is [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2OC(=O)c2cc(Cl)ccc2N)c(=O)[nH]1.
What is the InChIKey of [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate?
The InChIKey is RYUSPBGDQHPCRE-SDBHATRESA-N. The full InChI is InChI=1S/C17H20ClN6O15P3/c18-6-1-2-8(19)7(3-6)16(27)37-12-11(25)9(4-35-41(31,32)39-42(33,34)38-40(28,29)30)36-15(12)24-5-21-10-13(24)22-17(20)23-14(10)26/h1-3,5,9,11-12,15,25H,4,19H2,(H,31,32)(H,33,34)(H2,28,29,30)(H3,20,22,23,26)/t9-,11-,12-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate?
[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate has a molecular weight of 676.75 g/mol, XLogP of -0.24, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate is sourced from PubChem (CID 172873666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).