(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol

C18H29N5O4 — CID 123825290

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCOC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H29N5O4/c1-2-3-4-5-6-7-8-26-9-12-14(24)15(25)18(27-12)23-11-22-13-16(19)20-10-21-17(13)23/h10-12,14-15,18,24-25H,2-9H2,1H3,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKeyCWYYWKDBUWLPTO-SCFUHWHPSA-N
MW379.46 g/mol
LogP1.40
Rot. Bonds10

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol (PubChem CID 123825290) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
PubChem CID123825290
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCOC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H29N5O4/c1-2-3-4-5-6-7-8-26-9-12-14(24)15(25)18(27-12)23-11-22-13-16(19)20-10-21-17(13)23/h10-12,14-15,18,24-25H,2-9H2,1H3,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKeyCWYYWKDBUWLPTO-SCFUHWHPSA-N
XLogP1.40
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 15586486
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-decoxyacetyl)sulfamate
CID 166606598
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(pentoxy)phosphoryl] hydrogen phosphate
CID 71507522
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-butylphosphinic acid
CID 18657710
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate
CID 23238641
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
CID 3323164
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[tri(propan-2-yl)silyloxymethyl]oxolane-3,4-diol
CID 67165594

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol (CID 123825290) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol is CCCCCCCCOC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol?
The InChIKey is CWYYWKDBUWLPTO-SCFUHWHPSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-2-3-4-5-6-7-8-26-9-12-14(24)15(25)18(27-12)23-11-22-13-16(19)20-10-21-17(13)23/h10-12,14-15,18,24-25H,2-9H2,1H3,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol has a molecular weight of 379.46 g/mol, XLogP of 1.40, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 123825290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).