(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide

C20H24N6O5 — CID 10432715

IUPAC(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H24N6O5/c1-3-21-19(29)16-14(27)15(28)20(31-16)26-10-25-13-17(23-9-24-18(13)26)22-8-11-4-6-12(30-2)7-5-11/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
InChIKeyBNXGNSTUSRFBCI-KSVNGYGVSA-N
MW428.45 g/mol
LogP0.20
Rot. Bonds7

About (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide

(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide (PubChem CID 10432715) has the molecular formula C20H24N6O5 and a molecular weight of 428.45 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
PubChem CID10432715
Molecular FormulaC20H24N6O5
Molecular Weight428.45 g/mol
Exact Mass428.18
IUPAC Name(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H24N6O5/c1-3-21-19(29)16-14(27)15(28)20(31-16)26-10-25-13-17(23-9-24-18(13)26)22-8-11-4-6-12(30-2)7-5-11/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
InChIKeyBNXGNSTUSRFBCI-KSVNGYGVSA-N
XLogP0.20
TPSA143.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide (CID 10432715) is (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide?
The InChIKey is BNXGNSTUSRFBCI-KSVNGYGVSA-N. The full InChI is InChI=1S/C20H24N6O5/c1-3-21-19(29)16-14(27)15(28)20(31-16)26-10-25-13-17(23-9-24-18(13)26)22-8-11-4-6-12(30-2)7-5-11/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide?
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide has a molecular weight of 428.45 g/mol, XLogP of 0.20, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 10432715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).