(2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol

C12H19N5O6 — CID 101234336

IUPAC(2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCN(C)c1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O6/c1-3-16(2)11-7(17(21)22)10(13-5-14-11)15-12-9(20)8(19)6(4-18)23-12/h5-6,8-9,12,18-20H,3-4H2,1-2H3,(H,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKeyKCJOHKFOOARCQP-WOUKDFQISA-N
MW329.31 g/mol
LogP-1.31
Rot. Bonds6

About (2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 101234336) has the molecular formula C12H19N5O6 and a molecular weight of 329.31 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID101234336
Molecular FormulaC12H19N5O6
Molecular Weight329.31 g/mol
Exact Mass329.13
IUPAC Name(2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCN(C)c1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O6/c1-3-16(2)11-7(17(21)22)10(13-5-14-11)15-12-9(20)8(19)6(4-18)23-12/h5-6,8-9,12,18-20H,3-4H2,1-2H3,(H,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKeyKCJOHKFOOARCQP-WOUKDFQISA-N
XLogP-1.31
TPSA154.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 58996356
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol
CID 14444273
[(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 11724091
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 80943199
3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one
CID 90467042
2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493241
methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate
CID 10064578
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7060162
ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 3666516
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7065044
2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848843

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol (CID 101234336) is (2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol is CCN(C)c1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-].
What is the InChIKey of (2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KCJOHKFOOARCQP-WOUKDFQISA-N. The full InChI is InChI=1S/C12H19N5O6/c1-3-16(2)11-7(17(21)22)10(13-5-14-11)15-12-9(20)8(19)6(4-18)23-12/h5-6,8-9,12,18-20H,3-4H2,1-2H3,(H,13,14,15)/t6-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 329.31 g/mol, XLogP of -1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 101234336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).