2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid

C15H19N5O12P2 — CID 87924055

About 2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid

2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid (PubChem CID 87924055) has the molecular formula C15H19N5O12P2 and a molecular weight of 523.29 g/mol. Its IUPAC name is 2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid.

Molecular Properties

• Compound Name: 2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid
• PubChem CID: 87924055
• Molecular Formula: C15H19N5O12P2
• Molecular Weight: 523.29 g/mol
• Exact Mass: 523.05
• IUPAC Name: 2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid
• SMILES: C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(C#CNC(=O)O)c2c(N)ncnc21
• InChI: InChI=1S/C15H19N5O12P2/c1-15(24)10(21)8(5-30-34(28,29)32-33(25,26)27)31-13(15)20-4-7(2-3-17-14(22)23)9-11(16)18-6-19-12(9)20/h4,6,8,10,13,17,21,24H,5H2,1H3,(H,22,23)(H,28,29)(H2,16,18,19)(H2,25,26,27)/t8-,10-,13-,15-/m1/s1
• InChIKey: JSXHXKUQTIRFPV-YWGZHDIYSA-N
• XLogP: -1.17
• TPSA: 269.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.29
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid?

The IUPAC name of 2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid (CID 87924055) is 2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid.

What is the SMILES notation for 2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid?

The canonical SMILES for 2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(C#CNC(=O)O)c2c(N)ncnc21.

What is the InChIKey of 2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid?

The InChIKey is JSXHXKUQTIRFPV-YWGZHDIYSA-N. The full InChI is InChI=1S/C15H19N5O12P2/c1-15(24)10(21)8(5-30-34(28,29)32-33(25,26)27)31-13(15)20-4-7(2-3-17-14(22)23)9-11(16)18-6-19-12(9)20/h4,6,8,10,13,17,21,24H,5H2,1H3,(H,22,23)(H,28,29)(H2,16,18,19)(H2,25,26,27)/t8-,10-,13-,15-/m1/s1.

What are the key properties of 2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid?

2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid has a molecular weight of 523.29 g/mol, XLogP of -1.17, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid is sourced from PubChem (CID 87924055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).