N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide

About N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide

N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide (PubChem CID 131974680) has the molecular formula C21H22N8O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name	N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide
PubChem CID	131974680
Molecular Formula	C21H22N8O5
Molecular Weight	466.46 g/mol
Exact Mass	466.17
IUPAC Name	N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide
SMILES	CNC(=O)C1OC(n2cnc3c(N)nc(C#CCN(C)C(=O)c4ccncc4)nc32)[C@H](O)[C@@H]1O
InChI	InChI=1S/C21H22N8O5/c1-23-19(32)16-14(30)15(31)21(34-16)29-10-25-13-17(22)26-12(27-18(13)29)4-3-9-28(2)20(33)11-5-7-24-8-6-11/h5-8,10,14-16,21,30-31H,9H2,1-2H3,(H,23,32)(H2,22,26,27)/t14-,15+,16?,21?/m0/s1
InChIKey	UTTMKYDHNHDWMO-OPXRKTLXSA-N
XLogP	-1.71
TPSA	181.61 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide?

The IUPAC name of N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide (CID 131974680) is N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide.

What is the SMILES notation for N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide?

The canonical SMILES for N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide is CNC(=O)C1OC(n2cnc3c(N)nc(C#CCN(C)C(=O)c4ccncc4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide?

The InChIKey is UTTMKYDHNHDWMO-OPXRKTLXSA-N. The full InChI is InChI=1S/C21H22N8O5/c1-23-19(32)16-14(30)15(31)21(34-16)29-10-25-13-17(22)26-12(27-18(13)29)4-3-9-28(2)20(33)11-5-7-24-8-6-11/h5-8,10,14-16,21,30-31H,9H2,1-2H3,(H,23,32)(H2,22,26,27)/t14-,15+,16?,21?/m0/s1.

What are the key properties of N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide?

N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide has a molecular weight of 466.46 g/mol, XLogP of -1.71, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 131974680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).