(2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C18H21N5O4 — CID 175676889

IUPAC(2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC#CCCCCC#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H21N5O4/c1-2-3-4-5-6-7-8-12-22-13-16(19)20-10-21-17(13)23(12)18-15(26)14(25)11(9-24)27-18/h1,10-11,14-15,18,24-26H,3-6,9H2,(H2,19,20,21)/t11-,14-,15-,18-/m1/s1
InChIKeyRHJBPOVWJRBZAX-XKLVTHTNSA-N
MW371.40 g/mol
LogP-0.43
Rot. Bonds5

About (2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 175676889) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID175676889
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC#CCCCCC#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H21N5O4/c1-2-3-4-5-6-7-8-12-22-13-16(19)20-10-21-17(13)23(12)18-15(26)14(25)11(9-24)27-18/h1,10-11,14-15,18,24-26H,3-6,9H2,(H2,19,20,21)/t11-,14-,15-,18-/m1/s1
InChIKeyRHJBPOVWJRBZAX-XKLVTHTNSA-N
XLogP-0.43
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 5-0.43
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,4S,5R)-2-(6-amino-8-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15119234
(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70037418
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-methylphenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24877943
(2R,3S,5R)-2-[6-amino-8-[3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91758388
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102178265
(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11654999
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2R,3S,4R,5R)-2-[[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-hydroxypropyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 172876313
(2R,3S,5R)-5-(6-amino-8-hept-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512593
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3S,4S,5S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40527691
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 175676889) is (2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is C#CCCCCC#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is RHJBPOVWJRBZAX-XKLVTHTNSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-2-3-4-5-6-7-8-12-22-13-16(19)20-10-21-17(13)23(12)18-15(26)14(25)11(9-24)27-18/h1,10-11,14-15,18,24-26H,3-6,9H2,(H2,19,20,21)/t11-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 371.40 g/mol, XLogP of -0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 175676889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).