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

C62H76N22O30P6S6-6 — CID 140914086

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

1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 140914086) has the molecular formula C62H76N22O30P6S6-6 and a molecular weight of 1987.66 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 140914086
• Molecular Formula: C62H76N22O30P6S6-6
• Molecular Weight: 1987.66 g/mol
• Exact Mass: 1986.19
• IUPAC Name: 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OP(=O)([S-])OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP([O-])(=S)OC
• InChI: InChI=1S/C62H82N22O30P6S6/c1-6-29-30(7-41(103-29)80-14-27(3)56(85)77-61(80)89)110-116(92,122)98-20-40-35(12-46(108-40)84-25-73-49-55(84)75-59(66)76-58(49)87)114-119(95,125)100-17-37-32(9-42(105-37)79-13-26(2)50(63)74-60(79)88)111-117(93,123)101-18-38-34(11-45(106-38)83-24-72-48-52(65)68-22-70-54(48)83)113-120(96,126)102-19-39-33(10-44(107-39)82-23-71-47-51(64)67-21-69-53(47)82)112-118(94,124)99-16-36-31(109-115(91,121)97-5)8-43(104-36)81-15-28(4)57(86)78-62(81)90/h13-15,21-25,29-46H,6-12,16-20H2,1-5H3,(H,91,121)(H,92,122)(H,93,123)(H,94,124)(H,95,125)(H,96,126)(H2,63,74,88)(H2,64,67,69)(H2,65,68,70)(H,77,85,89)(H,78,86,90)(H3,66,75,76,87)/p-6/t29-,30?,31?,32?,33?,34?,35?,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,115?,116?,117?,118?,119?,120?/m1/s1
• InChIKey: RONQPJLFZNRZSB-MBVXOJTPSA-H
• XLogP: -1.83
• TPSA: 697.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 55
• Rotatable Bonds: 35
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.66
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	7
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,5R)-4-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 140914086) is 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OP(=O)([S-])OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP([O-])(=S)OC.

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

The InChIKey is RONQPJLFZNRZSB-MBVXOJTPSA-H. The full InChI is InChI=1S/C62H82N22O30P6S6/c1-6-29-30(7-41(103-29)80-14-27(3)56(85)77-61(80)89)110-116(92,122)98-20-40-35(12-46(108-40)84-25-73-49-55(84)75-59(66)76-58(49)87)114-119(95,125)100-17-37-32(9-42(105-37)79-13-26(2)50(63)74-60(79)88)111-117(93,123)101-18-38-34(11-45(106-38)83-24-72-48-52(65)68-22-70-54(48)83)113-120(96,126)102-19-39-33(10-44(107-39)82-23-71-47-51(64)67-21-69-53(47)82)112-118(94,124)99-16-36-31(109-115(91,121)97-5)8-43(104-36)81-15-28(4)57(86)78-62(81)90/h13-15,21-25,29-46H,6-12,16-20H2,1-5H3,(H,91,121)(H,92,122)(H,93,123)(H,94,124)(H,95,125)(H,96,126)(H2,63,74,88)(H2,64,67,69)(H2,65,68,70)(H,77,85,89)(H,78,86,90)(H3,66,75,76,87)/p-6/t29-,30?,31?,32?,33?,34?,35?,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,115?,116?,117?,118?,119?,120?/m1/s1.

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

1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1987.66 g/mol, XLogP of -1.83, 35 rotatable bonds, 7 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-4-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 140914086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).