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

C72H92N29O36P7S7 — CID 140940743

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

1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 140940743) has the molecular formula C72H92N29O36P7S7 and a molecular weight of 2380.98 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 140940743
• Molecular Formula: C72H92N29O36P7S7
• Molecular Weight: 2380.98 g/mol
• Exact Mass: 2379.25
• IUPAC Name: 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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](n2cnc3c(=O)[nH]c(N)nc32)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(=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](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC
• InChI: InChI=1S/C72H92N29O36P7S7/c1-5-29-30(6-43(124-29)95-13-27(2)61(102)93-71(95)108)132-139(111,146)118-17-39-33(9-46(127-39)98-23-81-51-57(98)85-67(74)89-63(51)104)136-143(115,150)122-20-42-36(12-49(130-42)101-26-84-54-60(101)88-70(77)92-66(54)107)137-144(116,151)123-19-41-35(11-48(129-41)100-25-83-53-59(100)87-69(76)91-65(53)106)135-142(114,149)120-16-38-32(7-44(125-38)96-14-28(3)62(103)94-72(96)109)133-140(112,147)121-18-40-34(10-47(128-40)99-24-82-52-58(99)86-68(75)90-64(52)105)134-141(113,148)119-15-37-31(131-138(110,145)117-4)8-45(126-37)97-22-80-50-55(73)78-21-79-56(50)97/h13-14,21-26,29-49H,5-12,15-20H2,1-4H3,(H,110,145)(H,111,146)(H,112,147)(H,113,148)(H,114,149)(H,115,150)(H,116,151)(H2,73,78,79)(H,93,102,108)(H,94,103,109)(H3,74,85,89,104)(H3,75,86,90,105)(H3,76,87,91,106)(H3,77,88,92,107)/t29-,30?,31?,32?,33?,34?,35?,36?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,138?,139?,140?,141?,142?,143?,144?/m1/s1
• InChIKey: ZPBIDMYMRHIERF-DFFUNMBOSA-N
• XLogP: -0.63
• TPSA: 873.14 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 59
• Rotatable Bonds: 41
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2380.98
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 140940743) is 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]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](n2cnc3c(=O)[nH]c(N)nc32)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(=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](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC.

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

The InChIKey is ZPBIDMYMRHIERF-DFFUNMBOSA-N. The full InChI is InChI=1S/C72H92N29O36P7S7/c1-5-29-30(6-43(124-29)95-13-27(2)61(102)93-71(95)108)132-139(111,146)118-17-39-33(9-46(127-39)98-23-81-51-57(98)85-67(74)89-63(51)104)136-143(115,150)122-20-42-36(12-49(130-42)101-26-84-54-60(101)88-70(77)92-66(54)107)137-144(116,151)123-19-41-35(11-48(129-41)100-25-83-53-59(100)87-69(76)91-65(53)106)135-142(114,149)120-16-38-32(7-44(125-38)96-14-28(3)62(103)94-72(96)109)133-140(112,147)121-18-40-34(10-47(128-40)99-24-82-52-58(99)86-68(75)90-64(52)105)134-141(113,148)119-15-37-31(131-138(110,145)117-4)8-45(126-37)97-22-80-50-55(73)78-21-79-56(50)97/h13-14,21-26,29-49H,5-12,15-20H2,1-4H3,(H,110,145)(H,111,146)(H,112,147)(H,113,148)(H,114,149)(H,115,150)(H,116,151)(H2,73,78,79)(H,93,102,108)(H,94,103,109)(H3,74,85,89,104)(H3,75,86,90,105)(H3,76,87,91,106)(H3,77,88,92,107)/t29-,30?,31?,32?,33?,34?,35?,36?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,138?,139?,140?,141?,142?,143?,144?/m1/s1.

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

1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 2380.98 g/mol, XLogP of -0.63, 41 rotatable bonds, 18 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 140940743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).