1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one

C20H23N5O10 — CID 171384681

IUPAC1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C20H23N5O10/c1-7(26)13(30)14-18(31,8(2)27)20(33,10(4)29)19(32,9(3)28)16(35-14)34-12-6-22-11-5-23-17(21)25-15(11)24-12/h5-6,13-14,16,30-33H,1-4H3,(H2,21,23,24,25)/t13?,14-,16-,18-,19+,20+/m1/s1
InChIKeyIXSZDASAMOFQFR-KTEAYJGPSA-N
MW493.43 g/mol
LogP-2.98
Rot. Bonds7

About 1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one

1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one (PubChem CID 171384681) has the molecular formula C20H23N5O10 and a molecular weight of 493.43 g/mol. Its IUPAC name is 1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one
PubChem CID171384681
Molecular FormulaC20H23N5O10
Molecular Weight493.43 g/mol
Exact Mass493.14
IUPAC Name1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C20H23N5O10/c1-7(26)13(30)14-18(31,8(2)27)20(33,10(4)29)19(32,9(3)28)16(35-14)34-12-6-22-11-5-23-17(21)25-15(11)24-12/h5-6,13-14,16,30-33H,1-4H3,(H2,21,23,24,25)/t13?,14-,16-,18-,19+,20+/m1/s1
InChIKeyIXSZDASAMOFQFR-KTEAYJGPSA-N
XLogP-2.98
TPSA245.24 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 5-2.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The IUPAC name of 1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one (CID 171384681) is 1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The canonical SMILES for 1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one is CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The InChIKey is IXSZDASAMOFQFR-KTEAYJGPSA-N. The full InChI is InChI=1S/C20H23N5O10/c1-7(26)13(30)14-18(31,8(2)27)20(33,10(4)29)19(32,9(3)28)16(35-14)34-12-6-22-11-5-23-17(21)25-15(11)24-12/h5-6,13-14,16,30-33H,1-4H3,(H2,21,23,24,25)/t13?,14-,16-,18-,19+,20+/m1/s1.
What are the key properties of 1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one has a molecular weight of 493.43 g/mol, XLogP of -2.98, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(2R,3R,4S,5R,6S)-3,4,5-triacetyl-6-(2-aminopteridin-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 171384681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).