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

C19H23N5O4 — CID 15160101

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-27H,4,7-9H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
InChIKeyUBRRRMDHTZACMR-NVQRDWNXSA-N
MW385.42 g/mol
LogP0.48
Rot. Bonds7

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 15160101) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID15160101
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-27H,4,7-9H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
InChIKeyUBRRRMDHTZACMR-NVQRDWNXSA-N
XLogP0.48
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.48
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol (CID 15160101) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is UBRRRMDHTZACMR-NVQRDWNXSA-N. The full InChI is InChI=1S/C19H23N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-27H,4,7-9H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 385.42 g/mol, XLogP of 0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 15160101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).