1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide

C13H18N6O6 — CID 72562978

IUPAC1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCONc1ncnc2c1c(C(N)=O)nn2C1OC(CO)C(O)C1(C)O
InChIInChI=1S/C13H18N6O6/c1-13(23)8(21)5(3-20)25-12(13)19-11-6(7(17-19)9(14)22)10(18-24-2)15-4-16-11/h4-5,8,12,20-21,23H,3H2,1-2H3,(H2,14,22)(H,15,16,18)
InChIKeyFALIWWCGVWRPNI-UHFFFAOYSA-N
MW354.32 g/mol
LogP-2.10
Rot. Bonds5

About 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide

1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 72562978) has the molecular formula C13H18N6O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID72562978
Molecular FormulaC13H18N6O6
Molecular Weight354.32 g/mol
Exact Mass354.13
IUPAC Name1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCONc1ncnc2c1c(C(N)=O)nn2C1OC(CO)C(O)C1(C)O
InChIInChI=1S/C13H18N6O6/c1-13(23)8(21)5(3-20)25-12(13)19-11-6(7(17-19)9(14)22)10(18-24-2)15-4-16-11/h4-5,8,12,20-21,23H,3H2,1-2H3,(H2,14,22)(H,15,16,18)
InChIKeyFALIWWCGVWRPNI-UHFFFAOYSA-N
XLogP-2.10
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.32
LogP ≤ 5-2.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 10043628
7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 46877143
2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 72562984
7-[(3R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 58681673
(3R,4R,5R)-5-(hydroxymethyl)-2-[3-iodo-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-methyloxolane-3,4-diol
CID 70830410
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]imidazole-4-carboxamide
CID 123674888
(2R,4R,5R)-2-[4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127357
7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N-methyl-4-(methylamino)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 46877241
7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(dimethylamino)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 46877255
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(7-methyltriazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol
CID 58691071
amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid
CID 5273514
(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46876783

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 72562978) is 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide is CONc1ncnc2c1c(C(N)=O)nn2C1OC(CO)C(O)C1(C)O.
What is the InChIKey of 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is FALIWWCGVWRPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O6/c1-13(23)8(21)5(3-20)25-12(13)19-11-6(7(17-19)9(14)22)10(18-24-2)15-4-16-11/h4-5,8,12,20-21,23H,3H2,1-2H3,(H2,14,22)(H,15,16,18).
What are the key properties of 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 354.32 g/mol, XLogP of -2.10, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 72562978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).