3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid

C16H17ClN6O7 — CID 146282726

About 3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid

3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 146282726) has the molecular formula C16H17ClN6O7 and a molecular weight of 440.80 g/mol. Its IUPAC name is 3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 146282726
• Molecular Formula: C16H17ClN6O7
• Molecular Weight: 440.80 g/mol
• Exact Mass: 440.08
• IUPAC Name: 3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: C#C[C@@]1(O)[C@@H](COC(C(N)=O)C(=O)O)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C16H17ClN6O7/c1-3-16(28)6(4-29-8(10(18)25)14(26)27)30-13(9(16)24)23-5-20-7-11(19-2)21-15(17)22-12(7)23/h1,5-6,8-9,13,24,28H,4H2,2H3,(H2,18,25)(H,26,27)(H,19,21,22)/t6-,8?,9+,13-,16-/m1/s1
• InChIKey: PUGLDJGZMOUANQ-RPCTZZOOSA-N
• XLogP: -1.90
• TPSA: 194.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.80
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid (CID 146282726) is 3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid is C#C[C@@]1(O)[C@@H](COC(C(N)=O)C(=O)O)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O.

What is the InChIKey of 3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is PUGLDJGZMOUANQ-RPCTZZOOSA-N. The full InChI is InChI=1S/C16H17ClN6O7/c1-3-16(28)6(4-29-8(10(18)25)14(26)27)30-13(9(16)24)23-5-20-7-11(19-2)21-15(17)22-12(7)23/h1,5-6,8-9,13,24,28H,4H2,2H3,(H2,18,25)(H,26,27)(H,19,21,22)/t6-,8?,9+,13-,16-/m1/s1.

What are the key properties of 3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid?

3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 440.80 g/mol, XLogP of -1.90, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 146282726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).