1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C62H81N25O27P6S6 — CID 174152687

About 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174152687) has the molecular formula C62H81N25O27P6S6 and a molecular weight of 1986.72 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 174152687
• Molecular Formula: C62H81N25O27P6S6
• Molecular Weight: 1986.72 g/mol
• Exact Mass: 1985.25
• IUPAC Name: 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CC[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(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(O)(=S)OC
• InChI: InChI=1S/C62H81N25O27P6S6/c1-5-29-30(6-43(103-29)84-23-76-47-52(64)68-19-72-56(47)84)110-116(92,122)98-16-38-33(9-44(106-38)85-24-77-48-53(65)69-20-73-57(48)85)114-120(96,126)102-18-40-35(11-46(108-40)87-26-79-50-55(67)71-22-75-59(50)87)113-119(95,125)100-15-37-32(8-42(105-37)83-13-28(3)60(88)81-62(83)90)111-117(93,123)101-17-39-34(10-45(107-39)86-25-78-49-54(66)70-21-74-58(49)86)112-118(94,124)99-14-36-31(109-115(91,121)97-4)7-41(104-36)82-12-27(2)51(63)80-61(82)89/h12-13,19-26,29-46H,5-11,14-18H2,1-4H3,(H,91,121)(H,92,122)(H,93,123)(H,94,124)(H,95,125)(H,96,126)(H2,63,80,89)(H2,64,68,72)(H2,65,69,73)(H2,66,70,74)(H2,67,71,75)(H,81,88,90)/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: KVJDGQDSZTZHNQ-LLIVQRIMSA-N
• XLogP: 2.98
• TPSA: 678.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 51
• Rotatable Bonds: 35
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1986.72
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174152687) is 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-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)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[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(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(O)(=S)OC.

What is the InChIKey of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is KVJDGQDSZTZHNQ-LLIVQRIMSA-N. The full InChI is InChI=1S/C62H81N25O27P6S6/c1-5-29-30(6-43(103-29)84-23-76-47-52(64)68-19-72-56(47)84)110-116(92,122)98-16-38-33(9-44(106-38)85-24-77-48-53(65)69-20-73-57(48)85)114-120(96,126)102-18-40-35(11-46(108-40)87-26-79-50-55(67)71-22-75-59(50)87)113-119(95,125)100-15-37-32(8-42(105-37)83-13-28(3)60(88)81-62(83)90)111-117(93,123)101-17-39-34(10-45(107-39)86-25-78-49-54(66)70-21-74-58(49)86)112-118(94,124)99-14-36-31(109-115(91,121)97-4)7-41(104-36)82-12-27(2)51(63)80-61(82)89/h12-13,19-26,29-46H,5-11,14-18H2,1-4H3,(H,91,121)(H,92,122)(H,93,123)(H,94,124)(H,95,125)(H,96,126)(H2,63,80,89)(H2,64,68,72)(H2,65,69,73)(H2,66,70,74)(H2,67,71,75)(H,81,88,90)/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,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1986.72 g/mol, XLogP of 2.98, 35 rotatable bonds, 12 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174152687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).