(10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione

C10H12N4O5 — CID 11737240

IUPAC(10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione
SMILESO=c1[nH]c(=O)n2c3c1ncn3[C@@H](CO)O[C@@H](CO)C2
InChIInChI=1S/C10H12N4O5/c15-2-5-1-13-9-7(8(17)12-10(13)18)11-4-14(9)6(3-16)19-5/h4-6,15-16H,1-3H2,(H,12,17,18)/t5-,6-/m1/s1
InChIKeyRKUSVXXEKOQBAU-PHDIDXHHSA-N
MW268.23 g/mol
LogP-2.23
Rot. Bonds2

About (10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione

(10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione (PubChem CID 11737240) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is (10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione.

Molecular Properties

Compound Name(10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione
PubChem CID11737240
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Name(10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione
SMILESO=c1[nH]c(=O)n2c3c1ncn3[C@@H](CO)O[C@@H](CO)C2
InChIInChI=1S/C10H12N4O5/c15-2-5-1-13-9-7(8(17)12-10(13)18)11-4-14(9)6(3-16)19-5/h4-6,15-16H,1-3H2,(H,12,17,18)/t5-,6-/m1/s1
InChIKeyRKUSVXXEKOQBAU-PHDIDXHHSA-N
XLogP-2.23
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-2.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione with MolForge

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Related Compounds

(10R,11R,12S,13R)-11,12-dihydroxy-15-oxa-1,3,6,8-tetrazatetracyclo[6.5.1.110,13.04,14]pentadeca-2,4(14)-diene-5,7-dione
CID 15939533
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
3-[9-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopurin-3-yl]prop-2-enal
CID 57000497
9-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 57169553
2-amino-9-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]-1H-purin-6-one
CID 135565717
2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155804012
N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
CID 136649981
3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 10037092
2-amino-9-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135499692
2-(cyclopentylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676712
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one
CID 135513860

Frequently Asked Questions

What is the IUPAC name of (10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione?
The IUPAC name of (10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione (CID 11737240) is (10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione.
What is the SMILES notation for (10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione?
The canonical SMILES for (10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione is O=c1[nH]c(=O)n2c3c1ncn3[C@@H](CO)O[C@@H](CO)C2.
What is the InChIKey of (10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione?
The InChIKey is RKUSVXXEKOQBAU-PHDIDXHHSA-N. The full InChI is InChI=1S/C10H12N4O5/c15-2-5-1-13-9-7(8(17)12-10(13)18)11-4-14(9)6(3-16)19-5/h4-6,15-16H,1-3H2,(H,12,17,18)/t5-,6-/m1/s1.
What are the key properties of (10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione?
(10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione has a molecular weight of 268.23 g/mol, XLogP of -2.23, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,12R)-10,12-bis(hydroxymethyl)-11-oxa-1,3,6,8-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-5,7-dione is sourced from PubChem (CID 11737240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).