(2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol

C16H20N8O3 — CID 91120128

IUPAC(2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol
SMILESCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CN=[N+]=[N-])C(O)C3O)c2n1
InChIInChI=1S/C16H20N8O3/c1-2-3-4-5-6-10-21-14(17)11-15(22-10)24(8-19-11)16-13(26)12(25)9(27-16)7-20-23-18/h8-9,12-13,16,25-26H,2-4,7H2,1H3,(H2,17,21,22)/t9-,12?,13?,16-/m1/s1
InChIKeyPIULGPMTTHBMPT-RCLQZVNMSA-N
MW372.39 g/mol
LogP0.88
Rot. Bonds5

About (2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol

(2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol (PubChem CID 91120128) has the molecular formula C16H20N8O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is (2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol
PubChem CID91120128
Molecular FormulaC16H20N8O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name(2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol
SMILESCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CN=[N+]=[N-])C(O)C3O)c2n1
InChIInChI=1S/C16H20N8O3/c1-2-3-4-5-6-10-21-14(17)11-15(22-10)24(8-19-11)16-13(26)12(25)9(27-16)7-20-23-18/h8-9,12-13,16,25-26H,2-4,7H2,1H3,(H2,17,21,22)/t9-,12?,13?,16-/m1/s1
InChIKeyPIULGPMTTHBMPT-RCLQZVNMSA-N
XLogP0.88
TPSA168.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol 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

(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357
2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 22016781
(2R,5S)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413722
1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea
CID 14999743
[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 11192200
disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 10117739
(2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 45073432
9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-hex-1-ynylpurin-6-amine
CID 14999730
(2S,3S,4R,5R)-5-[6-amino-2-(5-chloropent-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10024452
(2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57277694
(2R,3R,4S,5R)-2-[6-amino-2-[4-(1-hydroxycycloheptyl)but-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54151173
disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 10206962

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol (CID 91120128) is (2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol is CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CN=[N+]=[N-])C(O)C3O)c2n1.
What is the InChIKey of (2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol?
The InChIKey is PIULGPMTTHBMPT-RCLQZVNMSA-N. The full InChI is InChI=1S/C16H20N8O3/c1-2-3-4-5-6-10-21-14(17)11-15(22-10)24(8-19-11)16-13(26)12(25)9(27-16)7-20-23-18/h8-9,12-13,16,25-26H,2-4,7H2,1H3,(H2,17,21,22)/t9-,12?,13?,16-/m1/s1.
What are the key properties of (2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol?
(2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol has a molecular weight of 372.39 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol is sourced from PubChem (CID 91120128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).