(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol

C18H29N5O4 — CID 54307650

IUPAC(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol
SMILESCCCCOC(CCCC)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H29N5O4/c1-3-5-7-11(26-8-6-4-2)15-13(24)14(25)18(27-15)23-10-22-12-16(19)20-9-21-17(12)23/h9-11,13-15,18,24-25H,3-8H2,1-2H3,(H2,19,20,21)/t11?,13-,14+,15+,18+/m0/s1
InChIKeySIQPLAIMXADDRS-VZHNOFLRSA-N
MW379.46 g/mol
LogP1.40
Rot. Bonds9

About (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol (PubChem CID 54307650) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol
PubChem CID54307650
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol
SMILESCCCCOC(CCCC)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H29N5O4/c1-3-5-7-11(26-8-6-4-2)15-13(24)14(25)18(27-15)23-10-22-12-16(19)20-9-21-17(12)23/h9-11,13-15,18,24-25H,3-8H2,1-2H3,(H2,19,20,21)/t11?,13-,14+,15+,18+/m0/s1
InChIKeySIQPLAIMXADDRS-VZHNOFLRSA-N
XLogP1.40
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
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'}

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Related Compounds

sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride
CID 175500929
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[bis(methylsulfanyl)methyl]oxolane-3,4-diol
CID 23253577
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
CID 123825290
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(methylselanyl)methyl]oxolane-3,4-diol
CID 90424594
(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
[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid
CID 88716126
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[(1R,2R)-2-hydroxycyclopentyl]-methoxymethyl]oxolane-3,4-diol
CID 20727899

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol (CID 54307650) is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol is CCCCOC(CCCC)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol?
The InChIKey is SIQPLAIMXADDRS-VZHNOFLRSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-3-5-7-11(26-8-6-4-2)15-13(24)14(25)18(27-15)23-10-22-12-16(19)20-9-21-17(12)23/h9-11,13-15,18,24-25H,3-8H2,1-2H3,(H2,19,20,21)/t11?,13-,14+,15+,18+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol has a molecular weight of 379.46 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol is sourced from PubChem (CID 54307650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).