2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate

C10H18N5O18P3S — CID 174382146

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate (PubChem CID 174382146) has the molecular formula C10H18N5O18P3S and a molecular weight of 621.26 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate
• PubChem CID: 174382146
• Molecular Formula: C10H18N5O18P3S
• Molecular Weight: 621.26 g/mol
• Exact Mass: 620.96
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1S(=O)(=O)O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C10H13N5O8S.H5O10P3/c11-10-13-7-4(8(19)15(10)24(20,21)22)12-2-14(7)9-6(18)5(17)3(1-16)23-9;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-3,5-6,9,16-18H,1H2,(H2,11,13)(H,20,21,22);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t3-,5-,6-,9-;/m1./s1
• InChIKey: ZZFSYWLDLDZIMU-GWTDSMLYSA-N
• XLogP: -4.26
• TPSA: 373.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.26
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate?

The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate (CID 174382146) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate.

What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate?

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1S(=O)(=O)O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate?

The InChIKey is ZZFSYWLDLDZIMU-GWTDSMLYSA-N. The full InChI is InChI=1S/C10H13N5O8S.H5O10P3/c11-10-13-7-4(8(19)15(10)24(20,21)22)12-2-14(7)9-6(18)5(17)3(1-16)23-9;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-3,5-6,9,16-18H,1H2,(H2,11,13)(H,20,21,22);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t3-,5-,6-,9-;/m1./s1.

What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate?

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate has a molecular weight of 621.26 g/mol, XLogP of -4.26, 7 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate is sourced from PubChem (CID 174382146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).