(3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C15H17ClN4O4 — CID 143012539

IUPAC(3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@]1(O)C(n2cc3c4c(nc(Cl)nc42)NCC=C3)O[C@H](CO)[C@H]1O
InChIInChI=1S/C15H17ClN4O4/c1-15(23)10(22)8(6-21)24-13(15)20-5-7-3-2-4-17-11-9(7)12(20)19-14(16)18-11/h2-3,5,8,10,13,21-23H,4,6H2,1H3,(H,17,18,19)/t8-,10-,13?,15-/m1/s1
InChIKeyVSKIUMUIUDTRHD-LCRJYUOVSA-N
MW352.78 g/mol
LogP0.52
Rot. Bonds2

About (3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 143012539) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is (3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID143012539
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC Name(3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@]1(O)C(n2cc3c4c(nc(Cl)nc42)NCC=C3)O[C@H](CO)[C@H]1O
InChIInChI=1S/C15H17ClN4O4/c1-15(23)10(22)8(6-21)24-13(15)20-5-7-3-2-4-17-11-9(7)12(20)19-14(16)18-11/h2-3,5,8,10,13,21-23H,4,6H2,1H3,(H,17,18,19)/t8-,10-,13?,15-/m1/s1
InChIKeyVSKIUMUIUDTRHD-LCRJYUOVSA-N
XLogP0.52
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol with MolForge

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Related Compounds

(4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol
CID 70960465
(2R,4R,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127321
(2R,4R,5R)-2-(10,11-dimethylidene-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89155654
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraene-6,10-dione
CID 135501018
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(3,5,7,9,10-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9-pentaen-3-yl)oxolane-3,4-diol
CID 90982061
3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-11-fluoro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10,12-dione
CID 159336048
3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one
CID 159798719
3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
CID 136599253
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
(2R,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 70837581
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 90191232
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 143012539) is (3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@]1(O)C(n2cc3c4c(nc(Cl)nc42)NCC=C3)O[C@H](CO)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is VSKIUMUIUDTRHD-LCRJYUOVSA-N. The full InChI is InChI=1S/C15H17ClN4O4/c1-15(23)10(22)8(6-21)24-13(15)20-5-7-3-2-4-17-11-9(7)12(20)19-14(16)18-11/h2-3,5,8,10,13,21-23H,4,6H2,1H3,(H,17,18,19)/t8-,10-,13?,15-/m1/s1.
What are the key properties of (3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 352.78 g/mol, XLogP of 0.52, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 143012539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).