N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide

C16H19N5O4 — CID 164598743

IUPACN-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide
SMILESC#CCCN(C(C)=O)c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C16H19N5O4/c1-3-4-5-20(10(2)23)15-14-16(18-8-17-15)21(9-19-14)13-6-11(24)12(7-22)25-13/h1,8-9,11-13,22,24H,4-7H2,2H3/t11-,12+,13+/m0/s1
InChIKeyMGTBUDOCBUMYGD-YNEHKIRRSA-N
MW345.36 g/mol
LogP-0.16
Rot. Bonds5

About N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide

N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide (PubChem CID 164598743) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide.

Molecular Properties

Compound NameN-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide
PubChem CID164598743
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC NameN-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide
SMILESC#CCCN(C(C)=O)c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C16H19N5O4/c1-3-4-5-20(10(2)23)15-14-16(18-8-17-15)21(9-19-14)13-6-11(24)12(7-22)25-13/h1,8-9,11-13,22,24H,4-7H2,2H3/t11-,12+,13+/m0/s1
InChIKeyMGTBUDOCBUMYGD-YNEHKIRRSA-N
XLogP-0.16
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10902839
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(1,2,4-triazol-4-yl)purin-9-yl]oxolan-3-ol
CID 10494771
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]purin-9-yl]oxolan-3-ol
CID 24895403

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide?
The IUPAC name of N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide (CID 164598743) is N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide.
What is the SMILES notation for N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide?
The canonical SMILES for N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide is C#CCCN(C(C)=O)c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide?
The InChIKey is MGTBUDOCBUMYGD-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-3-4-5-20(10(2)23)15-14-16(18-8-17-15)21(9-19-14)13-6-11(24)12(7-22)25-13/h1,8-9,11-13,22,24H,4-7H2,2H3/t11-,12+,13+/m0/s1.
What are the key properties of N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide?
N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide has a molecular weight of 345.36 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide is sourced from PubChem (CID 164598743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).