(2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H27N5O4 — CID 70388377

IUPAC(2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCCNc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H27N5O4/c1-2-3-4-5-6-7-19-17-21-11-8-18-10-20-15(11)22(17)16-14(25)13(24)12(9-23)26-16/h8,10,12-14,16,23-25H,2-7,9H2,1H3,(H,19,21)/t12-,13-,14-,16-/m1/s1
InChIKeyFKOWARAABKRNAK-IXYNUQLISA-N
MW365.43 g/mol
LogP0.82
Rot. Bonds9

About (2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 70388377) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID70388377
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name(2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCCNc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H27N5O4/c1-2-3-4-5-6-7-19-17-21-11-8-18-10-20-15(11)22(17)16-14(25)13(24)12(9-23)26-16/h8,10,12-14,16,23-25H,2-7,9H2,1H3,(H,19,21)/t12-,13-,14-,16-/m1/s1
InChIKeyFKOWARAABKRNAK-IXYNUQLISA-N
XLogP0.82
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877189
(2R,3R,4S,5R)-2-(8-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 102318068
(2R,3R,4S,5R)-2-[8-bromo-6-(butylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57028284
(2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54153923
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
CID 676112
(2R,3R,4S,5R)-2-[6-amino-8-(butylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86592815
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dodecylamino)pyrimidin-2-one
CID 10454309
(2R,3R,4S,5R)-2-[6-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135505941
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
CID 142650218
(2R,3S,4S)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
CID 70508300

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 70388377) is (2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCCCNc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is FKOWARAABKRNAK-IXYNUQLISA-N. The full InChI is InChI=1S/C17H27N5O4/c1-2-3-4-5-6-7-19-17-21-11-8-18-10-20-15(11)22(17)16-14(25)13(24)12(9-23)26-16/h8,10,12-14,16,23-25H,2-7,9H2,1H3,(H,19,21)/t12-,13-,14-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 365.43 g/mol, XLogP of 0.82, 9 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-[8-(heptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 70388377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).