prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate

C14H15N5O6 — CID 57041525

IUPACprop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
SMILESC#CCOC(=O)C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C14H15N5O6/c1-2-3-24-14(23)9(22)10-7(20)8(21)13(25-10)19-5-18-6-11(15)16-4-17-12(6)19/h1,4-5,7-10,13,20-22H,3H2,(H2,15,16,17)/t7?,8?,9?,10-,13+/m0/s1
InChIKeyKCYSYYAEKGNBNA-YHAGKIETSA-N
MW349.30 g/mol
LogP-2.43
Rot. Bonds4

About prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate

prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate (PubChem CID 57041525) has the molecular formula C14H15N5O6 and a molecular weight of 349.30 g/mol. Its IUPAC name is prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
PubChem CID57041525
Molecular FormulaC14H15N5O6
Molecular Weight349.30 g/mol
Exact Mass349.10
IUPAC Nameprop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
SMILESC#CCOC(=O)C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C14H15N5O6/c1-2-3-24-14(23)9(22)10-7(20)8(21)13(25-10)19-5-18-6-11(15)16-4-17-12(6)19/h1,4-5,7-10,13,20-22H,3H2,(H2,15,16,17)/t7?,8?,9?,10-,13+/m0/s1
InChIKeyKCYSYYAEKGNBNA-YHAGKIETSA-N
XLogP-2.43
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.30
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-prop-2-ynylacetamide
CID 88820554
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone
CID 21120663
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(methylselanyl)methyl]oxolane-3,4-diol
CID 90424594
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol
CID 102317448
[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate
CID 22840750
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol
CID 22885207
methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate
CID 70522054

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate?
The IUPAC name of prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate (CID 57041525) is prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate.
What is the SMILES notation for prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate?
The canonical SMILES for prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate is C#CCOC(=O)C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate?
The InChIKey is KCYSYYAEKGNBNA-YHAGKIETSA-N. The full InChI is InChI=1S/C14H15N5O6/c1-2-3-24-14(23)9(22)10-7(20)8(21)13(25-10)19-5-18-6-11(15)16-4-17-12(6)19/h1,4-5,7-10,13,20-22H,3H2,(H2,15,16,17)/t7?,8?,9?,10-,13+/m0/s1.
What are the key properties of prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate?
prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate has a molecular weight of 349.30 g/mol, XLogP of -2.43, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 57041525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).