(2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H26N4O6 — CID 163607581

IUPAC(2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](N2CCCC3/C(=N/Cc4ccc5c(c4)OCO5)NC=NC32)C(O)C1O
InChIInChI=1S/C20H26N4O6/c25-8-15-16(26)17(27)20(30-15)24-5-1-2-12-18(22-9-23-19(12)24)21-7-11-3-4-13-14(6-11)29-10-28-13/h3-4,6,9,12,15-17,19-20,25-27H,1-2,5,7-8,10H2,(H,21,22,23)/t12?,15-,16?,17?,19?,20-/m1/s1
InChIKeyHDCGBFLXCGWYPC-HNMZGXNCSA-N
MW418.45 g/mol
LogP-0.58
Rot. Bonds4

About (2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 163607581) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is (2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID163607581
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name(2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](N2CCCC3/C(=N/Cc4ccc5c(c4)OCO5)NC=NC32)C(O)C1O
InChIInChI=1S/C20H26N4O6/c25-8-15-16(26)17(27)20(30-15)24-5-1-2-12-18(22-9-23-19(12)24)21-7-11-3-4-13-14(6-11)29-10-28-13/h3-4,6,9,12,15-17,19-20,25-27H,1-2,5,7-8,10H2,(H,21,22,23)/t12?,15-,16?,17?,19?,20-/m1/s1
InChIKeyHDCGBFLXCGWYPC-HNMZGXNCSA-N
XLogP-0.58
TPSA128.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 163607581) is (2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](N2CCCC3/C(=N/Cc4ccc5c(c4)OCO5)NC=NC32)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is HDCGBFLXCGWYPC-HNMZGXNCSA-N. The full InChI is InChI=1S/C20H26N4O6/c25-8-15-16(26)17(27)20(30-15)24-5-1-2-12-18(22-9-23-19(12)24)21-7-11-3-4-13-14(6-11)29-10-28-13/h3-4,6,9,12,15-17,19-20,25-27H,1-2,5,7-8,10H2,(H,21,22,23)/t12?,15-,16?,17?,19?,20-/m1/s1.
What are the key properties of (2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 418.45 g/mol, XLogP of -0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[4-(1,3-benzodioxol-5-ylmethylimino)-3,4a,5,6,7,8a-hexahydropyrido[2,3-d]pyrimidin-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 163607581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).