CID 172679999

C10H16N5O12P2S+ — CID 172679999

IUPAC—
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](C(O)O[S+]=P(O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H15N5O12P2S/c11-10-13-6-2(7(18)14-10)12-1-15(6)8-4(17)3(16)5(25-8)9(19)26-30-29(23,24)27-28(20,21)22/h1,3-5,8-9,16-17,19H,(H6-,11,13,14,18,20,21,22,23,24)/p+1/t3-,4+,5-,8+,9?/m0/s1
InChIKeyNIKPKMDQZOGDQQ-JXNOSOHOSA-O
MW492.28 g/mol
LogP-3.57
Rot. Bonds6

About CID 172679999

CID 172679999 (PubChem CID 172679999) has the molecular formula C10H16N5O12P2S+ and a molecular weight of 492.28 g/mol.

Molecular Properties

Compound NameCID 172679999
PubChem CID172679999
Molecular FormulaC10H16N5O12P2S+
Molecular Weight492.28 g/mol
Exact Mass492.00
IUPAC Name—
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](C(O)O[S+]=P(O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H15N5O12P2S/c11-10-13-6-2(7(18)14-10)12-1-15(6)8-4(17)3(16)5(25-8)9(19)26-30-29(23,24)27-28(20,21)22/h1,3-5,8-9,16-17,19H,(H6-,11,13,14,18,20,21,22,23,24)/p+1/t3-,4+,5-,8+,9?/m0/s1
InChIKeyNIKPKMDQZOGDQQ-JXNOSOHOSA-O
XLogP-3.57
TPSA275.96 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500492.28
LogP ≤ 5-3.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
[[(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
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
[[(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
[(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 171447630
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[[(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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane
CID 137205854
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid
CID 136503591
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 136734354
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2,3,4,5-tetrahydroxypentanal
CID 174473010

Frequently Asked Questions

What is the IUPAC name of CID 172679999?
The IUPAC name of CID 172679999 (CID 172679999) is not available.
What is the SMILES notation for CID 172679999?
The canonical SMILES for CID 172679999 is Nc1nc2c(ncn2[C@@H]2O[C@H](C(O)O[S+]=P(O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of CID 172679999?
The InChIKey is NIKPKMDQZOGDQQ-JXNOSOHOSA-O. The full InChI is InChI=1S/C10H15N5O12P2S/c11-10-13-6-2(7(18)14-10)12-1-15(6)8-4(17)3(16)5(25-8)9(19)26-30-29(23,24)27-28(20,21)22/h1,3-5,8-9,16-17,19H,(H6-,11,13,14,18,20,21,22,23,24)/p+1/t3-,4+,5-,8+,9?/m0/s1.
What are the key properties of CID 172679999?
CID 172679999 has a molecular weight of 492.28 g/mol, XLogP of -3.57, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172679999 is sourced from PubChem (CID 172679999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).