[(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C22H30N9O8PS2 — CID 170732476

About [(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 170732476) has the molecular formula C22H30N9O8PS2 and a molecular weight of 643.64 g/mol. Its IUPAC name is [(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 170732476
• Molecular Formula: C22H30N9O8PS2
• Molecular Weight: 643.64 g/mol
• Exact Mass: 643.14
• IUPAC Name: [(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CC(=S)c1ncn([C@H]2C[C@@H](OP(=O)(O)OCC3O[C@@H](n4cnc5c(=S)nc(N)[nH]c54)C[C@H]3O)C(CO)O2)c1/N=C(\C)N
• InChI: InChI=1S/C22H30N9O8PS2/c1-9(41)17-19(27-10(2)23)31(7-25-17)16-4-12(13(5-32)37-16)39-40(34,35)36-6-14-11(33)3-15(38-14)30-8-26-18-20(30)28-22(24)29-21(18)42/h7-8,11-16,32-33H,3-6H2,1-2H3,(H2,23,27)(H,34,35)(H3,24,28,29,42)/t11-,12-,13?,14?,15-,16-/m1/s1
• InChIKey: HGHWBXYHDBVANJ-FECJCXHLSA-N
• XLogP: 1.14
• TPSA: 243.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.64
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 170732476) is [(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is CC(=S)c1ncn([C@H]2C[C@@H](OP(=O)(O)OCC3O[C@@H](n4cnc5c(=S)nc(N)[nH]c54)C[C@H]3O)C(CO)O2)c1/N=C(\C)N.

What is the InChIKey of [(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is HGHWBXYHDBVANJ-FECJCXHLSA-N. The full InChI is InChI=1S/C22H30N9O8PS2/c1-9(41)17-19(27-10(2)23)31(7-25-17)16-4-12(13(5-32)37-16)39-40(34,35)36-6-14-11(33)3-15(38-14)30-8-26-18-20(30)28-22(24)29-21(18)42/h7-8,11-16,32-33H,3-6H2,1-2H3,(H2,23,27)(H,34,35)(H3,24,28,29,42)/t11-,12-,13?,14?,15-,16-/m1/s1.

What are the key properties of [(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 643.64 g/mol, XLogP of 1.14, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 170732476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).