1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione

C57H68I2N4O20P2 — CID 157274315

About 1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione

1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 157274315) has the molecular formula C57H68I2N4O20P2 and a molecular weight of 1442.94 g/mol. Its IUPAC name is 1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione
• PubChem CID: 157274315
• Molecular Formula: C57H68I2N4O20P2
• Molecular Weight: 1442.94 g/mol
• Exact Mass: 1442.20
• IUPAC Name: 1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione
• SMILES: Cc1cccc2c1COP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)CC1O)O2.Cc1cccc2c1COP(=O)(OC[C@H]1O[C@@H](n3cc([125I])c(=O)[nH]c3=O)CC1OC(=O)CCC(=O)O[C@H]1CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)C4CC[C@]13C)O2
• InChI: InChI=1S/C40H50IN2O12P.C17H18IN2O8P/c1-22-5-4-6-30-26(22)20-50-56(49,55-30)51-21-32-31(18-34(52-32)43-19-29(41)37(47)42-38(43)48)53-35(45)11-12-36(46)54-33-10-9-27-25-8-7-23-17-24(44)13-15-39(23,2)28(25)14-16-40(27,33)3;1-9-3-2-4-13-10(9)7-25-29(24,28-13)26-8-14-12(21)5-15(27-14)20-6-11(18)16(22)19-17(20)23/h4-6,19,23,25,27-28,31-34H,7-18,20-21H2,1-3H3,(H,42,47,48);2-4,6,12,14-15,21H,5,7-8H2,1H3,(H,19,22,23)/t23-,25-,27-,28?,31?,32+,33-,34+,39-,40-,56?;12?,14-,15-,29?/m01/s1/i41-2
• InChIKey: AYXHTJLYOTWGBF-KQAIDODYSA-N
• XLogP: 8.52
• TPSA: 307.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.94
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The IUPAC name of 1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 157274315) is 1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione.

What is the SMILES notation for 1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The canonical SMILES for 1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione is Cc1cccc2c1COP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)CC1O)O2.Cc1cccc2c1COP(=O)(OC[C@H]1O[C@@H](n3cc([125I])c(=O)[nH]c3=O)CC1OC(=O)CCC(=O)O[C@H]1CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)C4CC[C@]13C)O2.

What is the InChIKey of 1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The InChIKey is AYXHTJLYOTWGBF-KQAIDODYSA-N. The full InChI is InChI=1S/C40H50IN2O12P.C17H18IN2O8P/c1-22-5-4-6-30-26(22)20-50-56(49,55-30)51-21-32-31(18-34(52-32)43-19-29(41)37(47)42-38(43)48)53-35(45)11-12-36(46)54-33-10-9-27-25-8-7-23-17-24(44)13-15-39(23,2)28(25)14-16-40(27,33)3;1-9-3-2-4-13-10(9)7-25-29(24,28-13)26-8-14-12(21)5-15(27-14)20-6-11(18)16(22)19-17(20)23/h4-6,19,23,25,27-28,31-34H,7-18,20-21H2,1-3H3,(H,42,47,48);2-4,6,12,14-15,21H,5,7-8H2,1H3,(H,19,22,23)/t23-,25-,27-,28?,31?,32+,33-,34+,39-,40-,56?;12?,14-,15-,29?/m01/s1/i41-2;.

What are the key properties of 1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione?

1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 1442.94 g/mol, XLogP of 8.52, 13 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(5S,8R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-[(2R,5R)-5-(5-(125I)iodo-2,4-dioxopyrimidin-1-yl)-2-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] butanedioate;1-[(2R,5R)-4-hydroxy-5-[(5-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 157274315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).