2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one

C13H15N5O5 — CID 57383263

IUPAC2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc2[nH]c(=O)nc3c2n1NC=N3
InChIInChI=1S/C13H15N5O5/c1-13(22)9(20)7(3-19)23-10(13)6-2-5-8-11(17-12(21)16-5)14-4-15-18(6)8/h2,4,7,9-10,19-20,22H,3H2,1H3,(H2,14,15,16,17,21)/t7-,9-,10+,13-/m1/s1
InChIKeyPUJQCQDJIPIUSM-SQFXPHBZSA-N
MW321.29 g/mol
LogP-1.51
Rot. Bonds2

About 2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one

2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one (PubChem CID 57383263) has the molecular formula C13H15N5O5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one
PubChem CID57383263
Molecular FormulaC13H15N5O5
Molecular Weight321.29 g/mol
Exact Mass321.11
IUPAC Name2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc2[nH]c(=O)nc3c2n1NC=N3
InChIInChI=1S/C13H15N5O5/c1-13(22)9(20)7(3-19)23-10(13)6-2-5-8-11(17-12(21)16-5)14-4-15-18(6)8/h2,4,7,9-10,19-20,22H,3H2,1H3,(H2,14,15,16,17,21)/t7-,9-,10+,13-/m1/s1
InChIKeyPUJQCQDJIPIUSM-SQFXPHBZSA-N
XLogP-1.51
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one?
The IUPAC name of 2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one (CID 57383263) is 2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one.
What is the SMILES notation for 2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one?
The canonical SMILES for 2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc2[nH]c(=O)nc3c2n1NC=N3.
What is the InChIKey of 2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one?
The InChIKey is PUJQCQDJIPIUSM-SQFXPHBZSA-N. The full InChI is InChI=1S/C13H15N5O5/c1-13(22)9(20)7(3-19)23-10(13)6-2-5-8-11(17-12(21)16-5)14-4-15-18(6)8/h2,4,7,9-10,19-20,22H,3H2,1H3,(H2,14,15,16,17,21)/t7-,9-,10+,13-/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one?
2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one has a molecular weight of 321.29 g/mol, XLogP of -1.51, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,5,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),7,9-tetraen-6-one is sourced from PubChem (CID 57383263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).