(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol

C12H16N4O5 — CID 167408540

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol
SMILES[C-]#[N+]c1cc(OC)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H16N4O5/c1-13-8-3-9(20-2)16-12(15-8)14-6-5-21-7(4-17)11(19)10(6)18/h3,6-7,10-11,17-19H,4-5H2,2H3,(H,14,15,16)/t6-,7+,10+,11-/m0/s1
InChIKeyAXHSQQQQGCKALS-HJGGDWJDSA-N
MW296.28 g/mol
LogP-1.07
Rot. Bonds4

About (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol (PubChem CID 167408540) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol
PubChem CID167408540
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol
SMILES[C-]#[N+]c1cc(OC)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H16N4O5/c1-13-8-3-9(20-2)16-12(15-8)14-6-5-21-7(4-17)11(19)10(6)18/h3,6-7,10-11,17-19H,4-5H2,2H3,(H,14,15,16)/t6-,7+,10+,11-/m0/s1
InChIKeyAXHSQQQQGCKALS-HJGGDWJDSA-N
XLogP-1.07
TPSA121.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]oxane-3,4-diol
CID 174153958
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(1,2-oxazol-5-ylamino)oxane-3,4-diol
CID 165180135
(3R,4R)-3-[(4,6-dimethoxypyrimidin-2-yl)amino]oxan-4-ol
CID 91771624
5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975464
(2R,3R,4R,5R)-2-(hydroxymethyl)-4-methyl-5-[[4-(trifluoromethoxy)pyrimidin-2-yl]amino]oxan-3-ol
CID 167221861
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6102335
(3R,4R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 59922885
N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methoxymethane
CID 155732259
6-[[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-1,3,5-triazine-2,4-dione
CID 166975540
(2R,3R,4R,5R)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180237
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408442
[2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]cyclopentyl]methanol
CID 113243952

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol (CID 167408540) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol is [C-]#[N+]c1cc(OC)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol?
The InChIKey is AXHSQQQQGCKALS-HJGGDWJDSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-13-8-3-9(20-2)16-12(15-8)14-6-5-21-7(4-17)11(19)10(6)18/h3,6-7,10-11,17-19H,4-5H2,2H3,(H,14,15,16)/t6-,7+,10+,11-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol has a molecular weight of 296.28 g/mol, XLogP of -1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxypyrimidin-2-yl)amino]oxane-3,4-diol is sourced from PubChem (CID 167408540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).