[(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid

C14H20N5O7P — CID 126561959

About [(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid

[(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid (PubChem CID 126561959) has the molecular formula C14H20N5O7P and a molecular weight of 401.32 g/mol. Its IUPAC name is [(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid
• PubChem CID: 126561959
• Molecular Formula: C14H20N5O7P
• Molecular Weight: 401.32 g/mol
• Exact Mass: 401.11
• IUPAC Name: [(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid
• SMILES: Cc1nc(N)c2c(C(N)=O)cn([C@@H]3C[C@H](OCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C14H20N5O7P/c1-5-17-12(15)9-6(13(16)22)3-19(14(9)18-5)7-2-8(11(21)10(7)20)26-4-27(23,24)25/h3,7-8,10-11,20-21H,2,4H2,1H3,(H2,16,22)(H2,15,17,18)(H2,23,24,25)/t7-,8+,10+,11-/m1/s1
• InChIKey: JKAGWVWBWDWWGP-YKDSUIRESA-N
• XLogP: -1.39
• TPSA: 207.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.32
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid?

The IUPAC name of [(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid (CID 126561959) is [(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid.

What is the SMILES notation for [(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid?

The canonical SMILES for [(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid is Cc1nc(N)c2c(C(N)=O)cn([C@@H]3C[C@H](OCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of [(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid?

The InChIKey is JKAGWVWBWDWWGP-YKDSUIRESA-N. The full InChI is InChI=1S/C14H20N5O7P/c1-5-17-12(15)9-6(13(16)22)3-19(14(9)18-5)7-2-8(11(21)10(7)20)26-4-27(23,24)25/h3,7-8,10-11,20-21H,2,4H2,1H3,(H2,16,22)(H2,15,17,18)(H2,23,24,25)/t7-,8+,10+,11-/m1/s1.

What are the key properties of [(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid?

[(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid has a molecular weight of 401.32 g/mol, XLogP of -1.39, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid is sourced from PubChem (CID 126561959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).