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

C18H24N7O13P3 — CID 135509076

IUPAC[[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid
SMILESCNc1ccccc1C(=O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)NP(=O)(O)O
InChIInChI=1S/C18H24N7O13P3/c1-20-10-5-3-2-4-9(10)17(27)37-11-6-13(25-8-21-14-15(25)22-18(19)23-16(14)26)36-12(11)7-35-41(33,34)38-40(31,32)24-39(28,29)30/h2-5,8,11-13,20H,6-7H2,1H3,(H,33,34)(H3,19,22,23,26)(H4,24,28,29,30,31,32)/t11-,12+,13+/m0/s1
InChIKeyKKDONOVTNFZJLO-YNEHKIRRSA-N
MW639.35 g/mol
LogP0.17
Rot. Bonds11

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

[[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid (PubChem CID 135509076) has the molecular formula C18H24N7O13P3 and a molecular weight of 639.35 g/mol. Its IUPAC name is [[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid.

Molecular Properties

Compound Name[[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid
PubChem CID135509076
Molecular FormulaC18H24N7O13P3
Molecular Weight639.35 g/mol
Exact Mass639.06
IUPAC Name[[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid
SMILESCNc1ccccc1C(=O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)NP(=O)(O)O
InChIInChI=1S/C18H24N7O13P3/c1-20-10-5-3-2-4-9(10)17(27)37-11-6-13(25-8-21-14-15(25)22-18(19)23-16(14)26)36-12(11)7-35-41(33,34)38-40(31,32)24-39(28,29)30/h2-5,8,11-13,20H,6-7H2,1H3,(H,33,34)(H3,19,22,23,26)(H4,24,28,29,30,31,32)/t11-,12+,13+/m0/s1
InChIKeyKKDONOVTNFZJLO-YNEHKIRRSA-N
XLogP0.17
TPSA299.77 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.35
LogP ≤ 50.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid?
The IUPAC name of [[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid (CID 135509076) is [[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid.
What is the SMILES notation for [[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid?
The canonical SMILES for [[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid is CNc1ccccc1C(=O)O[C@H]1C[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,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid?
The InChIKey is KKDONOVTNFZJLO-YNEHKIRRSA-N. The full InChI is InChI=1S/C18H24N7O13P3/c1-20-10-5-3-2-4-9(10)17(27)37-11-6-13(25-8-21-14-15(25)22-18(19)23-16(14)26)36-12(11)7-35-41(33,34)38-40(31,32)24-39(28,29)30/h2-5,8,11-13,20H,6-7H2,1H3,(H,33,34)(H3,19,22,23,26)(H4,24,28,29,30,31,32)/t11-,12+,13+/m0/s1.
What are the key properties of [[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid?
[[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid has a molecular weight of 639.35 g/mol, XLogP of 0.17, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid is sourced from PubChem (CID 135509076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).