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

C62H84N26O27P6S6 — CID 140914085

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

2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 140914085) has the molecular formula C62H84N26O27P6S6 and a molecular weight of 2003.76 g/mol. Its IUPAC name is 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 140914085
• Molecular Formula: C62H84N26O27P6S6
• Molecular Weight: 2003.76 g/mol
• Exact Mass: 2002.27
• IUPAC Name: 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2N)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
• InChI: InChI=1S/C62H84N26O27P6S6/c1-5-28-29(6-42(104-28)85-22-75-46-51(64)69-19-72-54(46)85)111-117(93,123)99-15-36-31(7-40(105-36)83-13-27(3)58(89)82-61(83)68)112-118(94,124)103-18-39-34(11-45(109-39)88-25-78-49-57(88)80-60(67)81-59(49)90)115-121(97,127)101-16-37-32(8-41(106-37)84-12-26(2)50(63)79-62(84)91)113-119(95,125)102-17-38-33(10-44(108-38)87-24-77-48-53(66)71-21-74-56(48)87)114-120(96,126)100-14-35-30(110-116(92,122)98-4)9-43(107-35)86-23-76-47-52(65)70-20-73-55(47)86/h12-13,19-25,28-45,61H,5-11,14-18,68H2,1-4H3,(H,82,89)(H,92,122)(H,93,123)(H,94,124)(H,95,125)(H,96,126)(H,97,127)(H2,63,79,91)(H2,64,69,72)(H2,65,70,73)(H2,66,71,74)(H3,67,80,81,90)/t28-,29?,30?,31?,32?,33?,34?,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,61?,116?,117?,118?,119?,120?,121?/m1/s1
• InChIKey: PBHNIXWFHHXVKN-HGLRKGLFSA-N
• XLogP: 1.00
• TPSA: 705.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 51
• Rotatable Bonds: 35
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.76
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one (CID 140914085) is 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one is CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2N)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.

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

The InChIKey is PBHNIXWFHHXVKN-HGLRKGLFSA-N. The full InChI is InChI=1S/C62H84N26O27P6S6/c1-5-28-29(6-42(104-28)85-22-75-46-51(64)69-19-72-54(46)85)111-117(93,123)99-15-36-31(7-40(105-36)83-13-27(3)58(89)82-61(83)68)112-118(94,124)103-18-39-34(11-45(109-39)88-25-78-49-57(88)80-60(67)81-59(49)90)115-121(97,127)101-16-37-32(8-41(106-37)84-12-26(2)50(63)79-62(84)91)113-119(95,125)102-17-38-33(10-44(108-38)87-24-77-48-53(66)71-21-74-56(48)87)114-120(96,126)100-14-35-30(110-116(92,122)98-4)9-43(107-35)86-23-76-47-52(65)70-20-73-55(47)86/h12-13,19-25,28-45,61H,5-11,14-18,68H2,1-4H3,(H,82,89)(H,92,122)(H,93,123)(H,94,124)(H,95,125)(H,96,126)(H,97,127)(H2,63,79,91)(H2,64,69,72)(H2,65,70,73)(H2,66,71,74)(H3,67,80,81,90)/t28-,29?,30?,31?,32?,33?,34?,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,61?,116?,117?,118?,119?,120?,121?/m1/s1.

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

2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 2003.76 g/mol, XLogP of 1.00, 35 rotatable bonds, 14 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(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-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 140914085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).