(2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H26N6O4 — CID 10155781

IUPAC(2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(CCCCCN)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H26N6O4/c1-21(6-4-2-3-5-17)14-11-15(19-8-18-14)22(9-20-11)16-13(25)12(24)10(7-23)26-16/h8-10,12-13,16,23-25H,2-7,17H2,1H3/t10-,12-,13-,16-/m1/s1
InChIKeyXRPNLYTWEQPRHR-XNIJJKJLSA-N
MW366.42 g/mol
LogP-1.00
Rot. Bonds8

About (2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10155781) has the molecular formula C16H26N6O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10155781
Molecular FormulaC16H26N6O4
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name(2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(CCCCCN)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H26N6O4/c1-21(6-4-2-3-5-17)14-11-15(19-8-18-14)22(9-20-11)16-13(25)12(24)10(7-23)26-16/h8-10,12-13,16,23-25H,2-7,17H2,1H3/t10-,12-,13-,16-/m1/s1
InChIKeyXRPNLYTWEQPRHR-XNIJJKJLSA-N
XLogP-1.00
TPSA142.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[2-hydroxyethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71342091
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
(2R,3R,4S,5R)-2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 53245295
(2R,4R,5R)-2-[6-[ethyl(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267800
2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75988907
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-hydroxypropan-2-yl(methyl)amino]purin-9-yl]oxolane-3,4-diol
CID 166199228
(2R,3R,4S,5R)-2-[6-[bis(3-methylbutyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034982
(3R,4S,5R)-2-[6-[bis(3-methylbutyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10112069
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10155781) is (2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CN(CCCCCN)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XRPNLYTWEQPRHR-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H26N6O4/c1-21(6-4-2-3-5-17)14-11-15(19-8-18-14)22(9-20-11)16-13(25)12(24)10(7-23)26-16/h8-10,12-13,16,23-25H,2-7,17H2,1H3/t10-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 366.42 g/mol, XLogP of -1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10155781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).