1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C60H78N22O30P6S6 — CID 174077616

About 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174077616) has the molecular formula C60H78N22O30P6S6 and a molecular weight of 1965.65 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 174077616
• Molecular Formula: C60H78N22O30P6S6
• Molecular Weight: 1965.65 g/mol
• Exact Mass: 1964.20
• IUPAC Name: 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2CC(OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)CC3OP(=O)(S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)CC3OP(O)(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)CC3OP(O)(O)=S)[C@@H](COP(O)(=S)OC3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)OC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3C)O2)c(=O)nc1N
• InChI: InChI=1S/C60H78N22O30P6S6/c1-24-11-77(58(86)72-48(24)61)40-7-30(35(103-40)15-98-117(94,123)111-32-9-43(80-21-69-45-49(62)65-19-67-51(45)80)105-37(32)17-96-114(91,120)108-28-5-42(101-27(28)4)82-23-71-47-53(82)73-57(64)74-56(47)85)109-116(93,122)100-18-38-33(10-44(106-38)81-22-70-46-50(63)66-20-68-52(46)81)112-118(95,124)99-16-36-31(8-41(104-36)79-13-26(3)55(84)76-60(79)88)110-115(92,121)97-14-34-29(107-113(89,90)119)6-39(102-34)78-12-25(2)54(83)75-59(78)87/h11-13,19-23,27-44H,5-10,14-18H2,1-4H3,(H,91,120)(H,92,121)(H,93,122)(H,94,123)(H,95,124)(H2,61,72,86)(H2,62,65,67)(H2,63,66,68)(H,75,83,87)(H,76,84,88)(H2,89,90,119)(H3,64,73,74,85)/t27-,28?,29?,30?,31?,32?,33?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,114?,115?,116?,117?,118?/m1/s1
• InChIKey: JZFWPVYCGPLJRD-GKRFTFJASA-N
• XLogP: 0.66
• TPSA: 694.82 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 48
• Rotatable Bonds: 33
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.65
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	48

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,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174077616) is 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CC(OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)CC3OP(=O)(S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)CC3OP(O)(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)CC3OP(O)(O)=S)[C@@H](COP(O)(=S)OC3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)OC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3C)O2)c(=O)nc1N.

What is the InChIKey of 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is JZFWPVYCGPLJRD-GKRFTFJASA-N. The full InChI is InChI=1S/C60H78N22O30P6S6/c1-24-11-77(58(86)72-48(24)61)40-7-30(35(103-40)15-98-117(94,123)111-32-9-43(80-21-69-45-49(62)65-19-67-51(45)80)105-37(32)17-96-114(91,120)108-28-5-42(101-27(28)4)82-23-71-47-53(82)73-57(64)74-56(47)85)109-116(93,122)100-18-38-33(10-44(106-38)81-22-70-46-50(63)66-20-68-52(46)81)112-118(95,124)99-16-36-31(8-41(104-36)79-13-26(3)55(84)76-60(79)88)110-115(92,121)97-14-34-29(107-113(89,90)119)6-39(102-34)78-12-25(2)54(83)75-59(78)87/h11-13,19-23,27-44H,5-10,14-18H2,1-4H3,(H,91,120)(H,92,121)(H,93,122)(H,94,123)(H,95,124)(H2,61,72,86)(H2,62,65,67)(H2,63,66,68)(H,75,83,87)(H,76,84,88)(H2,89,90,119)(H3,64,73,74,85)/t27-,28?,29?,30?,31?,32?,33?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,114?,115?,116?,117?,118?/m1/s1.

What are the key properties of 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1965.65 g/mol, XLogP of 0.66, 33 rotatable bonds, 14 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174077616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).