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

C13H18N5O7P — CID 126578512

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

[(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid (PubChem CID 126578512) has the molecular formula C13H18N5O7P and a molecular weight of 387.29 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
• PubChem CID: 126578512
• Molecular Formula: C13H18N5O7P
• Molecular Weight: 387.29 g/mol
• Exact Mass: 387.09
• IUPAC Name: [(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
• SMILES: Cc1nc(N)c2c(C(N)=O)cn([C@@H]3O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C13H18N5O7P/c1-4-16-10(14)7-5(11(15)21)2-18(12(7)17-4)13-9(20)8(19)6(25-13)3-26(22,23)24/h2,6,8-9,13,19-20H,3H2,1H3,(H2,15,21)(H2,14,16,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1
• InChIKey: LYAFRKPBFYGUCS-HTVVRFAVSA-N
• XLogP: -1.78
• TPSA: 207.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.29
LogP ≤ 5	-1.78
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 [(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid?

The IUPAC name of [(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid (CID 126578512) is [(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid.

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

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

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

The InChIKey is LYAFRKPBFYGUCS-HTVVRFAVSA-N. The full InChI is InChI=1S/C13H18N5O7P/c1-4-16-10(14)7-5(11(15)21)2-18(12(7)17-4)13-9(20)8(19)6(25-13)3-26(22,23)24/h2,6,8-9,13,19-20H,3H2,1H3,(H2,15,21)(H2,14,16,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1.

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

[(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid has a molecular weight of 387.29 g/mol, XLogP of -1.78, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid is sourced from PubChem (CID 126578512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).