(2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide

C21H26N6O3 — CID 167153359

IUPAC(2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(C(C)C)nc32)C[C@@H]1O
InChIInChI=1S/C21H26N6O3/c1-12(2)18-25-19(23-10-13-7-5-4-6-8-13)16-20(26-18)27(11-24-16)15-9-14(28)17(30-15)21(29)22-3/h4-8,11-12,14-15,17,28H,9-10H2,1-3H3,(H,22,29)(H,23,25,26)/t14-,15+,17-/m0/s1
InChIKeyITZZFJWOPUCSAN-UXLLHSPISA-N
MW410.48 g/mol
LogP1.96
Rot. Bonds6

About (2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide

(2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 167153359) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is (2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
PubChem CID167153359
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name(2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(C(C)C)nc32)C[C@@H]1O
InChIInChI=1S/C21H26N6O3/c1-12(2)18-25-19(23-10-13-7-5-4-6-8-13)16-20(26-18)27(11-24-16)15-9-14(28)17(30-15)21(29)22-3/h4-8,11-12,14-15,17,28H,9-10H2,1-3H3,(H,22,29)(H,23,25,26)/t14-,15+,17-/m0/s1
InChIKeyITZZFJWOPUCSAN-UXLLHSPISA-N
XLogP1.96
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 164562368
(2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
CID 167153068
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[4-(2-methoxyethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562519
(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465226
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465294
5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465016
[(2R,3S,5R)-5-[2-amino-6-(benzylamino)purin-9-yl]-3-fluorooxolan-2-yl]methanol
CID 67703950
(2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
CID 167153435
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide (CID 167153359) is (2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(C(C)C)nc32)C[C@@H]1O.
What is the InChIKey of (2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is ITZZFJWOPUCSAN-UXLLHSPISA-N. The full InChI is InChI=1S/C21H26N6O3/c1-12(2)18-25-19(23-10-13-7-5-4-6-8-13)16-20(26-18)27(11-24-16)15-9-14(28)17(30-15)21(29)22-3/h4-8,11-12,14-15,17,28H,9-10H2,1-3H3,(H,22,29)(H,23,25,26)/t14-,15+,17-/m0/s1.
What are the key properties of (2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 167153359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).