(2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H23N5O4 — CID 45073432

IUPAC(2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCC#Cc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@H](O)C3O)c2n1
InChIInChI=1S/C17H23N5O4/c1-3-4-5-6-7-11-20-15(18-2)12-16(21-11)22(9-19-12)17-14(25)13(24)10(8-23)26-17/h9-10,13-14,17,23-25H,3-5,8H2,1-2H3,(H,18,20,21)/t10-,13+,14?,17-/m1/s1
InChIKeyKOCIMZNSNPOGOP-JVDGCLPLSA-N
MW361.40 g/mol
LogP0.02
Rot. Bonds5

About (2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 45073432) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID45073432
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name(2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCC#Cc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@H](O)C3O)c2n1
InChIInChI=1S/C17H23N5O4/c1-3-4-5-6-7-11-20-15(18-2)12-16(21-11)22(9-19-12)17-14(25)13(24)10(8-23)26-17/h9-10,13-14,17,23-25H,3-5,8H2,1-2H3,(H,18,20,21)/t10-,13+,14?,17-/m1/s1
InChIKeyKOCIMZNSNPOGOP-JVDGCLPLSA-N
XLogP0.02
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-5-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 54196103
(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
(2R,3R,4S,5R)-2-[2-dodecylsulfanyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102501687
2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 22016781
8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile
CID 91094823
(2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol
CID 91120128
(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,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 169201674
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-phenoxyprop-1-ynyl)-6-(propan-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 69425822

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 45073432) is (2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCCCC#Cc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@H](O)C3O)c2n1.
What is the InChIKey of (2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KOCIMZNSNPOGOP-JVDGCLPLSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-3-4-5-6-7-11-20-15(18-2)12-16(21-11)22(9-19-12)17-14(25)13(24)10(8-23)26-17/h9-10,13-14,17,23-25H,3-5,8H2,1-2H3,(H,18,20,21)/t10-,13+,14?,17-/m1/s1.
What are the key properties of (2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 361.40 g/mol, XLogP of 0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 45073432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).