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

C9H13N5O6 — CID 11644921

IUPAC2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc(NC2OC(CO)C(O)C2O)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)
InChIKeyOHEMBWZZEKCBAS-UHFFFAOYSA-N
MW287.23 g/mol
LogP-2.18
Rot. Bonds4

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

2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11644921) has the molecular formula C9H13N5O6 and a molecular weight of 287.23 g/mol. Its IUPAC name is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11644921
Molecular FormulaC9H13N5O6
Molecular Weight287.23 g/mol
Exact Mass287.09
IUPAC Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc(NC2OC(CO)C(O)C2O)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)
InChIKeyOHEMBWZZEKCBAS-UHFFFAOYSA-N
XLogP-2.18
TPSA176.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 5-2.18
H-Bond Donors ≤ 55
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

Clitocine
CID 129111
2-N-(3-methoxypropyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 4019101
2-[2-[[4-Amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethoxy]ethanol
CID 4919047
(2R,3S,4R,5R)-2-Aminomethyl-5-(6-amino-5-nitro-pyrimidin-4-ylamino)-tetrahydro-furan-3,4-diol
CID 9795869
2-[[4-Amino-5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]ethanol
CID 3693773
(2R,3R,4S,5R)-2-(6-Amino-5-nitro-pyrimidin-4-ylamino)-5-methyl-tetrahydro-furan-3,4-diol
CID 10378472
(2R,3R,4S,5S)-2-(6-Amino-5-nitro-pyrimidin-4-ylamino)-5-bromomethyl-tetrahydro-furan-3,4-diol
CID 44317554
(2R,3R,4S,5R)-2-(6-amino-7,8-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 446941
Adenosine oxide
CID 54341839
(2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71136912
[(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol
CID 135019247
(2R,3S,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 10085552

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11644921) is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc(NC2OC(CO)C(O)C2O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OHEMBWZZEKCBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13).
What are the key properties of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol?
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 287.23 g/mol, XLogP of -2.18, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11644921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).