ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate

C17H21N4O9P — CID 58841887

About ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate

ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate (PubChem CID 58841887) has the molecular formula C17H21N4O9P and a molecular weight of 456.35 g/mol. Its IUPAC name is ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate.

Molecular Properties

• Compound Name: ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate
• PubChem CID: 58841887
• Molecular Formula: C17H21N4O9P
• Molecular Weight: 456.35 g/mol
• Exact Mass: 456.10
• IUPAC Name: ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate
• SMILES: CCOC(=O)C#Cc1cn(C2OC(COP(=O)(O)O)C(O)[C@@]2(C)O)c2ncnc(N)c12
• InChI: InChI=1S/C17H21N4O9P/c1-3-28-11(22)5-4-9-6-21(15-12(9)14(18)19-8-20-15)16-17(2,24)13(23)10(30-16)7-29-31(25,26)27/h6,8,10,13,16,23-24H,3,7H2,1-2H3,(H2,18,19,20)(H2,25,26,27)/t10?,13?,16?,17-/m1/s1
• InChIKey: GYYGBQZWHLBGSM-UOWHRYBHSA-N
• XLogP: -0.95
• TPSA: 199.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.35
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate?

The IUPAC name of ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate (CID 58841887) is ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate.

What is the SMILES notation for ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate?

The canonical SMILES for ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate is CCOC(=O)C#Cc1cn(C2OC(COP(=O)(O)O)C(O)[C@@]2(C)O)c2ncnc(N)c12.

What is the InChIKey of ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate?

The InChIKey is GYYGBQZWHLBGSM-UOWHRYBHSA-N. The full InChI is InChI=1S/C17H21N4O9P/c1-3-28-11(22)5-4-9-6-21(15-12(9)14(18)19-8-20-15)16-17(2,24)13(23)10(30-16)7-29-31(25,26)27/h6,8,10,13,16,23-24H,3,7H2,1-2H3,(H2,18,19,20)(H2,25,26,27)/t10?,13?,16?,17-/m1/s1.

What are the key properties of ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate?

ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate has a molecular weight of 456.35 g/mol, XLogP of -0.95, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-amino-7-[(3R)-3,4-dihydroxy-3-methyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoate is sourced from PubChem (CID 58841887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).