4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

C19H30N8O20P6S6 — CID 146034529

About 4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 146034529) has the molecular formula C19H30N8O20P6S6 and a molecular weight of 1068.73 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
• PubChem CID: 146034529
• Molecular Formula: C19H30N8O20P6S6
• Molecular Weight: 1068.73 g/mol
• Exact Mass: 1067.83
• IUPAC Name: 4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
• SMILES: Nc1ccn([C@@H]2O[C@H](COP(O)(=S)OP(O)(=S)OP(O)(=S)OP(O)(=S)OP(O)(=S)OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C19H30N8O20P6S6/c20-9-1-2-26(19(32)25-9)17-13(30)11(28)7(41-17)3-39-48(33,54)43-50(35,56)45-52(37,58)47-53(38,59)46-51(36,57)44-49(34,55)40-4-8-12(29)14(31)18(42-8)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,54)(H,34,55)(H,35,56)(H,36,57)(H,37,58)(H,38,59)(H2,20,25,32)(H2,21,22,23)/t7-,8-,11-,12-,13-,14-,17-,18-,48?,49?,50?,51?,52?,53?/m1/s1
• InChIKey: VDNQVBPWMZLLCL-IYAJFAFBSA-N
• XLogP: -2.10
• TPSA: 415.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.73
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (CID 146034529) is 4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](COP(O)(=S)OP(O)(=S)OP(O)(=S)OP(O)(=S)OP(O)(=S)OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

The InChIKey is VDNQVBPWMZLLCL-IYAJFAFBSA-N. The full InChI is InChI=1S/C19H30N8O20P6S6/c20-9-1-2-26(19(32)25-9)17-13(30)11(28)7(41-17)3-39-48(33,54)43-50(35,56)45-52(37,58)47-53(38,59)46-51(36,57)44-49(34,55)40-4-8-12(29)14(31)18(42-8)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,54)(H,34,55)(H,35,56)(H,36,57)(H,37,58)(H,38,59)(H2,20,25,32)(H2,21,22,23)/t7-,8-,11-,12-,13-,14-,17-,18-,48?,49?,50?,51?,52?,53?/m1/s1.

What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 1068.73 g/mol, XLogP of -2.10, 18 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3R,4S,5R)-5-[[[[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 146034529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).