4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride

C98H101ClI3N9O20 — CID 159387537

About 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride

4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride (PubChem CID 159387537) has the molecular formula C98H101ClI3N9O20 and a molecular weight of 2141.09 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride
• PubChem CID: 159387537
• Molecular Formula: C98H101ClI3N9O20
• Molecular Weight: 2141.09 g/mol
• Exact Mass: 2139.40
• IUPAC Name: 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride
• SMILES: C.CI(I)I.COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccc(CCC(=O)OCC5c6ccccc6-c6ccccc65)cc4)nc3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl.Nc1ccn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n1.O=C(CCc1ccc(C(=O)Nc2ccn([C@H]3CC(O)[C@@H](CO)O3)c(=O)n2)cc1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C54H49N3O9.C33H31N3O7.C9H13N3O4.CH3I3.CH4.ClH/c1-62-40-25-21-38(22-26-40)54(37-10-4-3-5-11-37,39-23-27-41(63-2)28-24-39)65-34-48-47(58)32-50(66-48)57-31-30-49(56-53(57)61)55-52(60)36-19-16-35(17-20-36)18-29-51(59)64-33-46-44-14-8-6-12-42(44)43-13-7-9-15-45(43)46;37-18-28-27(38)17-30(43-28)36-16-15-29(35-33(36)41)34-32(40)21-12-9-20(10-13-21)11-14-31(39)42-19-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26;10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;1-4(2)3;;/h3-17,19-28,30-31,46-48,50,58H,18,29,32-34H2,1-2H3,(H,55,56,60,61);1-10,12-13,15-16,26-28,30,37-38H,11,14,17-19H2,(H,34,35,40,41);1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1H3;1H4;1H/t47?,48-,50-;27?,28-,30-;5?,6-,8-;;;/m111.../s1
• InChIKey: KKQBQJPXGSDXLT-IPRYDGJYSA-N
• XLogP: 14.23
• TPSA: 398.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2141.09
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride?

The IUPAC name of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride (CID 159387537) is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride.

What is the SMILES notation for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride?

The canonical SMILES for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride is C.CI(I)I.COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccc(CCC(=O)OCC5c6ccccc6-c6ccccc65)cc4)nc3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl.Nc1ccn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n1.O=C(CCc1ccc(C(=O)Nc2ccn([C@H]3CC(O)[C@@H](CO)O3)c(=O)n2)cc1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride?

The InChIKey is KKQBQJPXGSDXLT-IPRYDGJYSA-N. The full InChI is InChI=1S/C54H49N3O9.C33H31N3O7.C9H13N3O4.CH3I3.CH4.ClH/c1-62-40-25-21-38(22-26-40)54(37-10-4-3-5-11-37,39-23-27-41(63-2)28-24-39)65-34-48-47(58)32-50(66-48)57-31-30-49(56-53(57)61)55-52(60)36-19-16-35(17-20-36)18-29-51(59)64-33-46-44-14-8-6-12-42(44)43-13-7-9-15-45(43)46;37-18-28-27(38)17-30(43-28)36-16-15-29(35-33(36)41)34-32(40)21-12-9-20(10-13-21)11-14-31(39)42-19-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26;10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;1-4(2)3;;/h3-17,19-28,30-31,46-48,50,58H,18,29,32-34H2,1-2H3,(H,55,56,60,61);1-10,12-13,15-16,26-28,30,37-38H,11,14,17-19H2,(H,34,35,40,41);1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1H3;1H4;1H/t47?,48-,50-;27?,28-,30-;5?,6-,8-;;;/m111.../s1.

What are the key properties of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride?

4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride has a molecular weight of 2141.09 g/mol, XLogP of 14.23, 27 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride is sourced from PubChem (CID 159387537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).