1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C61H72N24O29P6S6-6 — CID 164833304

About 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 164833304) has the molecular formula C61H72N24O29P6S6-6 and a molecular weight of 1983.63 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 164833304
• Molecular Formula: C61H72N24O29P6S6-6
• Molecular Weight: 1983.63 g/mol
• Exact Mass: 1982.17
• IUPAC Name: 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)([S-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP([O-])(O)=S
• InChI: InChI=1S/C61H78N24O29P6S6/c1-4-27-28(5-39(103-27)80-11-25(2)56(86)78-60(80)89)110-116(93,122)99-15-36-31(8-41(106-36)82-21-72-45-49(62)66-18-69-52(45)82)113-119(96,125)101-17-38-33(10-43(108-38)84-23-74-47-51(64)68-20-71-54(47)84)114-120(97,126)102-16-37-32(9-42(107-37)83-22-73-46-50(63)67-19-70-53(46)83)112-118(95,124)100-14-35-30(7-40(104-35)81-12-26(3)57(87)79-61(81)90)111-117(94,123)98-13-34-29(109-115(91,92)121)6-44(105-34)85-24-75-48-55(85)76-59(65)77-58(48)88/h11-12,18-24,27-44H,4-10,13-17H2,1-3H3,(H,93,122)(H,94,123)(H,95,124)(H,96,125)(H,97,126)(H2,62,66,69)(H2,63,67,70)(H2,64,68,71)(H,78,86,89)(H,79,87,90)(H2,91,92,121)(H3,65,76,77,88)/p-6/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,116?,117?,118?,119?,120?/m1/s1
• InChIKey: WUOJCNLCGBKXOQ-ILFMIBGLSA-H
• XLogP: -2.21
• TPSA: 717.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 55
• Rotatable Bonds: 34
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.63
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 164833304) is 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)([S-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP([O-])(O)=S.

What is the InChIKey of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is WUOJCNLCGBKXOQ-ILFMIBGLSA-H. The full InChI is InChI=1S/C61H78N24O29P6S6/c1-4-27-28(5-39(103-27)80-11-25(2)56(86)78-60(80)89)110-116(93,122)99-15-36-31(8-41(106-36)82-21-72-45-49(62)66-18-69-52(45)82)113-119(96,125)101-17-38-33(10-43(108-38)84-23-74-47-51(64)68-20-71-54(47)84)114-120(97,126)102-16-37-32(9-42(107-37)83-22-73-46-50(63)67-19-70-53(46)83)112-118(95,124)100-14-35-30(7-40(104-35)81-12-26(3)57(87)79-61(81)90)111-117(94,123)98-13-34-29(109-115(91,92)121)6-44(105-34)85-24-75-48-55(85)76-59(65)77-58(48)88/h11-12,18-24,27-44H,4-10,13-17H2,1-3H3,(H,93,122)(H,94,123)(H,95,124)(H,96,125)(H,97,126)(H2,62,66,69)(H2,63,67,70)(H2,64,68,71)(H,78,86,89)(H,79,87,90)(H2,91,92,121)(H3,65,76,77,88)/p-6/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,116?,117?,118?,119?,120?/m1/s1.

What are the key properties of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1983.63 g/mol, XLogP of -2.21, 34 rotatable bonds, 8 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 164833304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).