[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C20H29N10O18P3 — CID 87375418

About [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 87375418) has the molecular formula C20H29N10O18P3 and a molecular weight of 790.43 g/mol. Its IUPAC name is [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 87375418
• Molecular Formula: C20H29N10O18P3
• Molecular Weight: 790.43 g/mol
• Exact Mass: 790.09
• IUPAC Name: [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C10H16N5O14P3.C10H13N5O4/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(26-9)10(18)27-31(22,23)29-32(24,25)28-30(19,20)21;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-2,4-6,9-10,16-18H,(H,22,23)(H,24,25)(H2,11,12,13)(H2,19,20,21);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,5+,6-,9+,10?;4-,6-,7-,10-/m01/s1
• InChIKey: HMBJNQINAAYBPM-NQGFIHCISA-N
• XLogP: -4.29
• TPSA: 438.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.43
LogP ≤ 5	-4.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 87375418) is [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is HMBJNQINAAYBPM-NQGFIHCISA-N. The full InChI is InChI=1S/C10H16N5O14P3.C10H13N5O4/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(26-9)10(18)27-31(22,23)29-32(24,25)28-30(19,20)21;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-2,4-6,9-10,16-18H,(H,22,23)(H,24,25)(H2,11,12,13)(H2,19,20,21);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,5+,6-,9+,10?;4-,6-,7-,10-/m01/s1.

What are the key properties of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 790.43 g/mol, XLogP of -4.29, 10 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 87375418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).