[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C23H37N5O12P2S — CID 170246072

About [[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 170246072) has the molecular formula C23H37N5O12P2S and a molecular weight of 669.59 g/mol. Its IUPAC name is [[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 170246072
• Molecular Formula: C23H37N5O12P2S
• Molecular Weight: 669.59 g/mol
• Exact Mass: 669.16
• IUPAC Name: [[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1OC(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](S)[C@@]1(C)P
• InChI: InChI=1S/C23H37N5O12P2S/c1-7-32-18-15-17(26-20(24)27-18)28(9-25-15)19-23(6,41)16(43)14(40-19)8-35-42(31,36-10-33-21(29)38-12(2)3)37-11-34-22(30)39-13(4)5/h9,12-14,16,19,43H,7-8,10-11,41H2,1-6H3,(H2,24,26,27)/t14?,16-,19-,23-/m1/s1
• InChIKey: HIVHTQVEYSULON-ONGIYQGESA-N
• XLogP: 3.83
• TPSA: 203.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.59
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 170246072) is [[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CCOc1nc(N)nc2c1ncn2[C@@H]1OC(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](S)[C@@]1(C)P.

What is the InChIKey of [[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is HIVHTQVEYSULON-ONGIYQGESA-N. The full InChI is InChI=1S/C23H37N5O12P2S/c1-7-32-18-15-17(26-20(24)27-18)28(9-25-15)19-23(6,41)16(43)14(40-19)8-35-42(31,36-10-33-21(29)38-12(2)3)37-11-34-22(30)39-13(4)5/h9,12-14,16,19,43H,7-8,10-11,41H2,1-6H3,(H2,24,26,27)/t14?,16-,19-,23-/m1/s1.

What are the key properties of [[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 669.59 g/mol, XLogP of 3.83, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 170246072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).