[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid

C18H24N7O14P3 — CID 135475420

IUPAC[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid
SMILESCNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)NP(=O)(O)O
InChIInChI=1S/C18H24N7O14P3/c1-20-9-5-3-2-4-8(9)17(28)38-13-10(6-36-42(34,35)39-41(32,33)24-40(29,30)31)37-16(12(13)26)25-7-21-11-14(25)22-18(19)23-15(11)27/h2-5,7,10,12-13,16,20,26H,6H2,1H3,(H,34,35)(H3,19,22,23,27)(H4,24,29,30,31,32,33)/t10-,12-,13-,16-/m1/s1
InChIKeyZGTKZICAFACDSP-XNIJJKJLSA-N
MW655.35 g/mol
LogP-0.86
Rot. Bonds11

About [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid

[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid (PubChem CID 135475420) has the molecular formula C18H24N7O14P3 and a molecular weight of 655.35 g/mol. Its IUPAC name is [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid.

Molecular Properties

Compound Name[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid
PubChem CID135475420
Molecular FormulaC18H24N7O14P3
Molecular Weight655.35 g/mol
Exact Mass655.06
IUPAC Name[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid
SMILESCNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)NP(=O)(O)O
InChIInChI=1S/C18H24N7O14P3/c1-20-9-5-3-2-4-8(9)17(28)38-13-10(6-36-42(34,35)39-41(32,33)24-40(29,30)31)37-16(12(13)26)25-7-21-11-14(25)22-18(19)23-15(11)27/h2-5,7,10,12-13,16,20,26H,6H2,1H3,(H,34,35)(H3,19,22,23,27)(H4,24,29,30,31,32,33)/t10-,12-,13-,16-/m1/s1
InChIKeyZGTKZICAFACDSP-XNIJJKJLSA-N
XLogP-0.86
TPSA320.00 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.35
LogP ≤ 5-0.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid?
The IUPAC name of [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid (CID 135475420) is [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid.
What is the SMILES notation for [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid?
The canonical SMILES for [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid is CNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)NP(=O)(O)O.
What is the InChIKey of [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid?
The InChIKey is ZGTKZICAFACDSP-XNIJJKJLSA-N. The full InChI is InChI=1S/C18H24N7O14P3/c1-20-9-5-3-2-4-8(9)17(28)38-13-10(6-36-42(34,35)39-41(32,33)24-40(29,30)31)37-16(12(13)26)25-7-21-11-14(25)22-18(19)23-15(11)27/h2-5,7,10,12-13,16,20,26H,6H2,1H3,(H,34,35)(H3,19,22,23,27)(H4,24,29,30,31,32,33)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid?
[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid has a molecular weight of 655.35 g/mol, XLogP of -0.86, 11 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid is sourced from PubChem (CID 135475420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).