[(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate

C12H16N5O9P — CID 69196961

About [(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 69196961) has the molecular formula C12H16N5O9P and a molecular weight of 405.26 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 69196961
• Molecular Formula: C12H16N5O9P
• Molecular Weight: 405.26 g/mol
• Exact Mass: 405.07
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
• SMILES: C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cc([N+](=O)[O-])c2c(N)ncnc21
• InChI: InChI=1S/C12H16N5O9P/c1-12(19)8(18)6(3-25-27(22,23)24)26-11(12)16-2-5(17(20)21)7-9(13)14-4-15-10(7)16/h2,4,6,8,11,18-19H,3H2,1H3,(H2,13,14,15)(H2,22,23,24)/t6-,8-,11-,12-/m1/s1
• InChIKey: SSAXUBXHRNIHLK-YUTYNTIBSA-N
• XLogP: -0.96
• TPSA: 216.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.26
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 [(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (CID 69196961) is [(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cc([N+](=O)[O-])c2c(N)ncnc21.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is SSAXUBXHRNIHLK-YUTYNTIBSA-N. The full InChI is InChI=1S/C12H16N5O9P/c1-12(19)8(18)6(3-25-27(22,23)24)26-11(12)16-2-5(17(20)21)7-9(13)14-4-15-10(7)16/h2,4,6,8,11,18-19H,3H2,1H3,(H2,13,14,15)(H2,22,23,24)/t6-,8-,11-,12-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 405.26 g/mol, XLogP of -0.96, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 69196961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).