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

C19H23N5O5 — CID 14842885

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N5O5/c20-16-13-17(24(10-21-13)18-15(27)14(26)12(9-25)29-18)23-19(22-16)28-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,18,25-27H,4,7-9H2,(H2,20,22,23)/t12-,14-,15-,18-/m1/s1
InChIKeyUDWLAWJOABGYPL-SCFUHWHPSA-N
MW401.42 g/mol
LogP0.03
Rot. Bonds7

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

(2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 14842885) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID14842885
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N5O5/c20-16-13-17(24(10-21-13)18-15(27)14(26)12(9-25)29-18)23-19(22-16)28-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,18,25-27H,4,7-9H2,(H2,20,22,23)/t12-,14-,15-,18-/m1/s1
InChIKeyUDWLAWJOABGYPL-SCFUHWHPSA-N
XLogP0.03
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.03
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 14842885) is (2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(OCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UDWLAWJOABGYPL-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H23N5O5/c20-16-13-17(24(10-21-13)18-15(27)14(26)12(9-25)29-18)23-19(22-16)28-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,18,25-27H,4,7-9H2,(H2,20,22,23)/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 401.42 g/mol, XLogP of 0.03, 7 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-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 14842885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).