[[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C19H27N8O13P2S2+ — CID 135582360

About [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 135582360) has the molecular formula C19H27N8O13P2S2+ and a molecular weight of 701.55 g/mol. Its IUPAC name is [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 135582360
• Molecular Formula: C19H27N8O13P2S2+
• Molecular Weight: 701.55 g/mol
• Exact Mass: 701.06
• IUPAC Name: [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1cc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCC3OC4Nc5nc(N)[nH]c(=O)c5NC4C(S)=C3S)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H10,20,21,22,24,25,26,30,31,32,33,34,35,43,44)/p+1/t5-,6?,8?,10?,11?,16?,17-/m1/s1
• InChIKey: VHJKEHXILWDKBU-SDFBREDDSA-O
• XLogP: -2.52
• TPSA: 319.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.55
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 135582360) is [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1cc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCC3OC4Nc5nc(N)[nH]c(=O)c5NC4C(S)=C3S)C(O)C2O)c(=O)[nH]1.

What is the InChIKey of [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is VHJKEHXILWDKBU-SDFBREDDSA-O. The full InChI is InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H10,20,21,22,24,25,26,30,31,32,33,34,35,43,44)/p+1/t5-,6?,8?,10?,11?,16?,17-/m1/s1.

What are the key properties of [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 701.55 g/mol, XLogP of -2.52, 9 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 135582360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).