[(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate

C11H15N4O7P — CID 135509110

About [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate

[(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate (PubChem CID 135509110) has the molecular formula C11H15N4O7P and a molecular weight of 346.24 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate
• PubChem CID: 135509110
• Molecular Formula: C11H15N4O7P
• Molecular Weight: 346.24 g/mol
• Exact Mass: 346.07
• IUPAC Name: [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate
• SMILES: O=c1[nH]cnc2c([C@@H]3N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c[nH]c12
• InChI: InChI=1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7+,9-,10+/m1/s1
• InChIKey: VJTAXXUIRYOXBT-KUBHLMPHSA-N
• XLogP: -1.90
• TPSA: 180.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.24
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate (CID 135509110) is [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate is O=c1[nH]cnc2c([C@@H]3N[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c[nH]c12.

What is the InChIKey of [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate?

The InChIKey is VJTAXXUIRYOXBT-KUBHLMPHSA-N. The full InChI is InChI=1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7+,9-,10+/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate?

[(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate has a molecular weight of 346.24 g/mol, XLogP of -1.90, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135509110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).