(2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C30H37N7O5 — CID 59460484

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc(-c3cccc(OCCCN4CCCC4)c3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H37N7O5/c31-27-24-28(34-18-33-27)37(29-26(40)25(39)23(17-38)42-29)30(35-24)32-16-19-7-9-20(10-8-19)21-5-3-6-22(15-21)41-14-4-13-36-11-1-2-12-36/h3,5-10,15,18,23,25-26,29,38-40H,1-2,4,11-14,16-17H2,(H,32,35)(H2,31,33,34)/t23-,25-,26-,29-/m1/s1
InChIKeyQUMYPDQRSHAASU-CTDWIVFPSA-N
MW575.67 g/mol
LogP2.16
Rot. Bonds11

About (2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 59460484) has the molecular formula C30H37N7O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID59460484
Molecular FormulaC30H37N7O5
Molecular Weight575.67 g/mol
Exact Mass575.29
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc(-c3cccc(OCCCN4CCCC4)c3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H37N7O5/c31-27-24-28(34-18-33-27)37(29-26(40)25(39)23(17-38)42-29)30(35-24)32-16-19-7-9-20(10-8-19)21-5-3-6-22(15-21)41-14-4-13-36-11-1-2-12-36/h3,5-10,15,18,23,25-26,29,38-40H,1-2,4,11-14,16-17H2,(H,32,35)(H2,31,33,34)/t23-,25-,26-,29-/m1/s1
InChIKeyQUMYPDQRSHAASU-CTDWIVFPSA-N
XLogP2.16
TPSA164.04 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 59460484) is (2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(NCc1ccc(-c3cccc(OCCCN4CCCC4)c3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QUMYPDQRSHAASU-CTDWIVFPSA-N. The full InChI is InChI=1S/C30H37N7O5/c31-27-24-28(34-18-33-27)37(29-26(40)25(39)23(17-38)42-29)30(35-24)32-16-19-7-9-20(10-8-19)21-5-3-6-22(15-21)41-14-4-13-36-11-1-2-12-36/h3,5-10,15,18,23,25-26,29,38-40H,1-2,4,11-14,16-17H2,(H,32,35)(H2,31,33,34)/t23-,25-,26-,29-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 575.67 g/mol, XLogP of 2.16, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-8-[[4-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 59460484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).