2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

C60H97N21O31P6S6 — CID 157197501

About 2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 157197501) has the molecular formula C60H97N21O31P6S6 and a molecular weight of 1986.80 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 157197501
• Molecular Formula: C60H97N21O31P6S6
• Molecular Weight: 1986.80 g/mol
• Exact Mass: 1985.34
• IUPAC Name: 2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• SMILES: COP(O)(=S)OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c2NCNC3N)C[C@H]1O.COP(O)(=S)OC[C@H]1O[C@@H](N2C=CC(N)NC2O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](N2C=CC(N)NC2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c2NC(N)NC3=O)C[C@H]1C
• InChI: InChI=1S/C30H50N11O15P3S3.C30H47N10O16P3S3/c1-14-7-22(41-13-34-25-26(41)37-28(33)38-27(25)42)52-17(14)10-50-58(46,61)55-16-9-24(40-6-4-21(32)36-30(40)44)54-19(16)12-51-59(47,62)56-15-8-23(39-5-3-20(31)35-29(39)43)53-18(15)11-49-57(45,60)48-2;1-14-8-39(30(44)37-28(14)42)24-7-17(19(54-24)10-49-57(45,60)48-2)56-59(47,62)51-11-20-16(6-23(53-20)38-4-3-21(31)36-29(38)43)55-58(46,61)50-9-18-15(41)5-22(52-18)40-13-35-25-26(32)33-12-34-27(25)40/h3-6,13-24,28-29,35,37,43H,7-12,31-33H2,1-2H3,(H,36,44)(H,38,42)(H,45,60)(H,46,61)(H,47,62);3-4,8,13,15-20,22-24,26,30,33-34,41,44H,5-7,9-12,32H2,1-2H3,(H,37,42)(H,45,60)(H,46,61)(H,47,62)(H2,31,36,43)/t14-,15-,16-,17-,18-,19-,20?,21?,22-,23-,24-,28?,29?,57?,58?,59?;15-,16-,17-,18-,19-,20-,22-,23-,24-,26?,30?,57?,58?,59?/m11/s1
• InChIKey: AQKMSBPVXUSARO-RBNVTAPFSA-N
• XLogP: -3.21
• TPSA: 693.98 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 48
• Rotatable Bonds: 34
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1986.80
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 157197501) is 2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is COP(O)(=S)OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c2NCNC3N)C[C@H]1O.COP(O)(=S)OC[C@H]1O[C@@H](N2C=CC(N)NC2O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](N2C=CC(N)NC2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c2NC(N)NC3=O)C[C@H]1C.

What is the InChIKey of 2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The InChIKey is AQKMSBPVXUSARO-RBNVTAPFSA-N. The full InChI is InChI=1S/C30H50N11O15P3S3.C30H47N10O16P3S3/c1-14-7-22(41-13-34-25-26(41)37-28(33)38-27(25)42)52-17(14)10-50-58(46,61)55-16-9-24(40-6-4-21(32)36-30(40)44)54-19(16)12-51-59(47,62)56-15-8-23(39-5-3-20(31)35-29(39)43)53-18(15)11-49-57(45,60)48-2;1-14-8-39(30(44)37-28(14)42)24-7-17(19(54-24)10-49-57(45,60)48-2)56-59(47,62)51-11-20-16(6-23(53-20)38-4-3-21(31)36-29(38)43)55-58(46,61)50-9-18-15(41)5-22(52-18)40-13-35-25-26(32)33-12-34-27(25)40/h3-6,13-24,28-29,35,37,43H,7-12,31-33H2,1-2H3,(H,36,44)(H,38,42)(H,45,60)(H,46,61)(H,47,62);3-4,8,13,15-20,22-24,26,30,33-34,41,44H,5-7,9-12,32H2,1-2H3,(H,37,42)(H,45,60)(H,46,61)(H,47,62)(H2,31,36,43)/t14-,15-,16-,17-,18-,19-,20?,21?,22-,23-,24-,28?,29?,57?,58?,59?;15-,16-,17-,18-,19-,20-,22-,23-,24-,26?,30?,57?,58?,59?/m11/s1.

What are the key properties of 2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 1986.80 g/mol, XLogP of -3.21, 34 rotatable bonds, 21 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,4R,5S)-5-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-amino-2-hydroxy-2,6-dihydro-1H-pyrimidin-3-yl)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2,3-dihydro-1H-purin-6-one;4-amino-1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-amino-1,2,3,6-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-5-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 157197501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).