(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

C14H17N5O4 — CID 90982061

IUPAC(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
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c3c(ncnc31)N=NCC2
InChIInChI=1S/C14H17N5O4/c1-14(22)10(21)8(5-20)23-13(14)19-4-7-2-3-17-18-11-9(7)12(19)16-6-15-11/h4,6,8,10,13,20-22H,2-3,5H2,1H3/t8-,10-,13-,14-/m1/s1
InChIKeyCIWODDMAJNEDFZ-KNJXUWEQSA-N
MW319.32 g/mol
LogP0.07
Rot. Bonds2

About (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

(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 (PubChem CID 90982061) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90982061
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name(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
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c3c(ncnc31)N=NCC2
InChIInChI=1S/C14H17N5O4/c1-14(22)10(21)8(5-20)23-13(14)19-4-7-2-3-17-18-11-9(7)12(19)16-6-15-11/h4,6,8,10,13,20-22H,2-3,5H2,1H3/t8-,10-,13-,14-/m1/s1
InChIKeyCIWODDMAJNEDFZ-KNJXUWEQSA-N
XLogP0.07
TPSA125.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(3R,4R,5R)-2-[5-ethynyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 91193284
(3R)-2-[5-ethynyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58681709
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 90191232
(2R,4R,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127321
(2R,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 70837581
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
(4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 71178652
7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 21040852
(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
4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 58645414
(2R,3R,4R,5R)-2-(4-amino-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46185996
(2R,3R,4R,5R)-2-[4-(hydroxyamino)-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 11646837

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c3c(ncnc31)N=NCC2.
What is the InChIKey of (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?
The InChIKey is CIWODDMAJNEDFZ-KNJXUWEQSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-14(22)10(21)8(5-20)23-13(14)19-4-7-2-3-17-18-11-9(7)12(19)16-6-15-11/h4,6,8,10,13,20-22H,2-3,5H2,1H3/t8-,10-,13-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 319.32 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90982061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).