(2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol

C9H11F2N5O5 — CID 58996362

IUPAC(2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc(N[C@@H]2O[C@H](CO)C(F)(F)[C@H]2O)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N5O5/c10-9(11)3(1-17)21-8(5(9)18)15-7-4(16(19)20)6(12)13-2-14-7/h2-3,5,8,17-18H,1H2,(H3,12,13,14,15)/t3-,5+,8-/m1/s1
InChIKeyCNKNLISQTSQXDT-UWBRJAPDSA-N
MW307.21 g/mol
LogP-0.91
Rot. Bonds4

About (2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 58996362) has the molecular formula C9H11F2N5O5 and a molecular weight of 307.21 g/mol. Its IUPAC name is (2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol
PubChem CID58996362
Molecular FormulaC9H11F2N5O5
Molecular Weight307.21 g/mol
Exact Mass307.07
IUPAC Name(2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc(N[C@@H]2O[C@H](CO)C(F)(F)[C@H]2O)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N5O5/c10-9(11)3(1-17)21-8(5(9)18)15-7-4(16(19)20)6(12)13-2-14-7/h2-3,5,8,17-18H,1H2,(H3,12,13,14,15)/t3-,5+,8-/m1/s1
InChIKeyCNKNLISQTSQXDT-UWBRJAPDSA-N
XLogP-0.91
TPSA156.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

(1R,2S,3R,5R)-3-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10265938
[(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 11724091
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
CID 80826806
4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 80837382
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
(2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 58996356
[4-[(6-amino-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol
CID 106301168
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462
4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
CID 107855427
3-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol
CID 106103547

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol (CID 58996362) is (2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol is Nc1ncnc(N[C@@H]2O[C@H](CO)C(F)(F)[C@H]2O)c1[N+](=O)[O-].
What is the InChIKey of (2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is CNKNLISQTSQXDT-UWBRJAPDSA-N. The full InChI is InChI=1S/C9H11F2N5O5/c10-9(11)3(1-17)21-8(5(9)18)15-7-4(16(19)20)6(12)13-2-14-7/h2-3,5,8,17-18H,1H2,(H3,12,13,14,15)/t3-,5+,8-/m1/s1.
What are the key properties of (2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 307.21 g/mol, XLogP of -0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 58996362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).