methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate

C16H21N5O6 — CID 135497276

About methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate

methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate (PubChem CID 135497276) has the molecular formula C16H21N5O6 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate
• PubChem CID: 135497276
• Molecular Formula: C16H21N5O6
• Molecular Weight: 379.37 g/mol
• Exact Mass: 379.15
• IUPAC Name: methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)c1cn([C@H]2CC[C@@H](CO)O2)c2nc(N)[nH]c(=O)c12
• InChI: InChI=1S/C16H21N5O6/c1-26-11(23)4-5-18-14(24)9-6-21(10-3-2-8(7-22)27-10)13-12(9)15(25)20-16(17)19-13/h6,8,10,22H,2-5,7H2,1H3,(H,18,24)(H3,17,19,20,25)/t8-,10+/m0/s1
• InChIKey: SMCRMMYHJRMZQC-WCBMZHEXSA-N
• XLogP: -0.73
• TPSA: 161.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.37
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate (CID 135497276) is methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1cn([C@H]2CC[C@@H](CO)O2)c2nc(N)[nH]c(=O)c12.

What is the InChIKey of methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate?

The InChIKey is SMCRMMYHJRMZQC-WCBMZHEXSA-N. The full InChI is InChI=1S/C16H21N5O6/c1-26-11(23)4-5-18-14(24)9-6-21(10-3-2-8(7-22)27-10)13-12(9)15(25)20-16(17)19-13/h6,8,10,22H,2-5,7H2,1H3,(H,18,24)(H3,17,19,20,25)/t8-,10+/m0/s1.

What are the key properties of methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate?

methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate has a molecular weight of 379.37 g/mol, XLogP of -0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 135497276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).