1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C27H32N5O14P — CID 100949480

About 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 100949480) has the molecular formula C27H32N5O14P and a molecular weight of 681.55 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 100949480
• Molecular Formula: C27H32N5O14P
• Molecular Weight: 681.55 g/mol
• Exact Mass: 681.17
• IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)C(O)c3ccccc3[N+](=O)[O-])[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H32N5O14P/c1-13-9-30(26(38)28-23(13)35)21-7-17(34)20(45-21)12-43-47(42,25(37)15-5-3-4-6-16(15)32(40)41)46-18-8-22(44-19(18)11-33)31-10-14(2)24(36)29-27(31)39/h3-6,9-10,17-22,25,33-34,37H,7-8,11-12H2,1-2H3,(H,28,35,38)(H,29,36,39)/t17-,18-,19+,20+,21+,22+,25?,47?/m0/s1
• InChIKey: JYBXHWHCCICZOP-VXRTWOTOSA-N
• XLogP: -0.17
• TPSA: 267.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.55
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 100949480) is 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](OP(=O)(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)C(O)c3ccccc3[N+](=O)[O-])[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is JYBXHWHCCICZOP-VXRTWOTOSA-N. The full InChI is InChI=1S/C27H32N5O14P/c1-13-9-30(26(38)28-23(13)35)21-7-17(34)20(45-21)12-43-47(42,25(37)15-5-3-4-6-16(15)32(40)41)46-18-8-22(44-19(18)11-33)31-10-14(2)24(36)29-27(31)39/h3-6,9-10,17-22,25,33-34,37H,7-8,11-12H2,1-2H3,(H,28,35,38)(H,29,36,39)/t17-,18-,19+,20+,21+,22+,25?,47?/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 681.55 g/mol, XLogP of -0.17, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 100949480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).