N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

C28H30N10O6 — CID 66630644

IUPACN-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESNc1ncn(-c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)n1
InChIInChI=1S/C28H30N10O6/c29-27-32-13-38(36-27)28-34-25(30-10-18(14-1-5-16(40)6-2-14)15-3-7-17(41)8-4-15)22-26(35-28)37(12-31-22)20-9-19(23(43)24(20)44)33-21(42)11-39/h1-8,12-13,18-20,23-24,39-41,43-44H,9-11H2,(H2,29,36)(H,33,42)(H,30,34,35)/t19-,20+,23+,24-/m0/s1
InChIKeyIKFHITYBYFWZDX-TYJFDUFHSA-N
MW602.61 g/mol
LogP-0.21
Rot. Bonds9

About N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (PubChem CID 66630644) has the molecular formula C28H30N10O6 and a molecular weight of 602.61 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
PubChem CID66630644
Molecular FormulaC28H30N10O6
Molecular Weight602.61 g/mol
Exact Mass602.23
IUPAC NameN-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESNc1ncn(-c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)n1
InChIInChI=1S/C28H30N10O6/c29-27-32-13-38(36-27)28-34-25(30-10-18(14-1-5-16(40)6-2-14)15-3-7-17(41)8-4-15)22-26(35-28)37(12-31-22)20-9-19(23(43)24(20)44)33-21(42)11-39/h1-8,12-13,18-20,23-24,39-41,43-44H,9-11H2,(H2,29,36)(H,33,42)(H,30,34,35)/t19-,20+,23+,24-/m0/s1
InChIKeyIKFHITYBYFWZDX-TYJFDUFHSA-N
XLogP-0.21
TPSA242.61 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.61
LogP ≤ 5-0.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (CID 66630644) is N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is Nc1ncn(-c2nc(NCC(c3ccc(O)cc3)c3ccc(O)cc3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)n1.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The InChIKey is IKFHITYBYFWZDX-TYJFDUFHSA-N. The full InChI is InChI=1S/C28H30N10O6/c29-27-32-13-38(36-27)28-34-25(30-10-18(14-1-5-16(40)6-2-14)15-3-7-17(41)8-4-15)22-26(35-28)37(12-31-22)20-9-19(23(43)24(20)44)33-21(42)11-39/h1-8,12-13,18-20,23-24,39-41,43-44H,9-11H2,(H2,29,36)(H,33,42)(H,30,34,35)/t19-,20+,23+,24-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide has a molecular weight of 602.61 g/mol, XLogP of -0.21, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[2-(3-amino-1,2,4-triazol-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is sourced from PubChem (CID 66630644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).