N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide

C17H21N5O6 — CID 162524140

About N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide

N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide (PubChem CID 162524140) has the molecular formula C17H21N5O6 and a molecular weight of 391.38 g/mol. Its IUPAC name is N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide
• PubChem CID: 162524140
• Molecular Formula: C17H21N5O6
• Molecular Weight: 391.38 g/mol
• Exact Mass: 391.15
• IUPAC Name: N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide
• SMILES: COCC1OC(n2cc(C#CCNC(=O)CO)c3c(=O)[nH]c(N)nc32)CC1O
• InChI: InChI=1S/C17H21N5O6/c1-27-8-11-10(24)5-13(28-11)22-6-9(3-2-4-19-12(25)7-23)14-15(22)20-17(18)21-16(14)26/h6,10-11,13,23-24H,4-5,7-8H2,1H3,(H,19,25)(H3,18,20,21,26)
• InChIKey: FBPAFOVXPIHIHN-UHFFFAOYSA-N
• XLogP: -1.94
• TPSA: 164.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.38
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide?

The IUPAC name of N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide (CID 162524140) is N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide?

The canonical SMILES for N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide is COCC1OC(n2cc(C#CCNC(=O)CO)c3c(=O)[nH]c(N)nc32)CC1O.

What is the InChIKey of N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide?

The InChIKey is FBPAFOVXPIHIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O6/c1-27-8-11-10(24)5-13(28-11)22-6-9(3-2-4-19-12(25)7-23)14-15(22)20-17(18)21-16(14)26/h6,10-11,13,23-24H,4-5,7-8H2,1H3,(H,19,25)(H3,18,20,21,26).

What are the key properties of N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide?

N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide has a molecular weight of 391.38 g/mol, XLogP of -1.94, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide is sourced from PubChem (CID 162524140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).