3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one

C12H16N6O5 — CID 90467042

IUPAC3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one
SMILESCn1nc(N)c(=O)c2c(N[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncnc21
InChIInChI=1S/C12H16N6O5/c1-18-11-5(7(21)9(13)17-18)10(14-3-15-11)16-12-8(22)6(20)4(2-19)23-12/h3-4,6,8,12,19-20,22H,2H2,1H3,(H2,13,17)(H,14,15,16)/t4-,6-,8-,12-/m1/s1
InChIKeyPHSFKSHDUPUZSZ-HPWYLLNXSA-N
MW324.30 g/mol
LogP-2.84
Rot. Bonds3

About 3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one

3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one (PubChem CID 90467042) has the molecular formula C12H16N6O5 and a molecular weight of 324.30 g/mol. Its IUPAC name is 3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one.

Molecular Properties

Compound Name3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one
PubChem CID90467042
Molecular FormulaC12H16N6O5
Molecular Weight324.30 g/mol
Exact Mass324.12
IUPAC Name3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one
SMILESCn1nc(N)c(=O)c2c(N[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncnc21
InChIInChI=1S/C12H16N6O5/c1-18-11-5(7(21)9(13)17-18)10(14-3-15-11)16-12-8(22)6(20)4(2-19)23-12/h3-4,6,8,12,19-20,22H,2H2,1H3,(H2,13,17)(H,14,15,16)/t4-,6-,8-,12-/m1/s1
InChIKeyPHSFKSHDUPUZSZ-HPWYLLNXSA-N
XLogP-2.84
TPSA168.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.30
LogP ≤ 5-2.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one 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,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol
CID 14444273
(2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 58996356
(2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 101234336
methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate
CID 10064578
4-amino-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 156597119
(2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171383933
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxane-3,4,5-triol
CID 70184570
(2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 134500487
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 46874991
(2R,3R,4S,5S)-2-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11759755
[(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 11724091
(2R,3R,4S,5R)-2-(4-amino-3-prop-1-en-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164618845

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one?
The IUPAC name of 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) is 3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one.
What is the SMILES notation for 3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one?
The canonical SMILES for 3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one is Cn1nc(N)c(=O)c2c(N[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncnc21.
What is the InChIKey of 3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one?
The InChIKey is PHSFKSHDUPUZSZ-HPWYLLNXSA-N. The full InChI is InChI=1S/C12H16N6O5/c1-18-11-5(7(21)9(13)17-18)10(14-3-15-11)16-12-8(22)6(20)4(2-19)23-12/h3-4,6,8,12,19-20,22H,2H2,1H3,(H2,13,17)(H,14,15,16)/t4-,6-,8-,12-/m1/s1.
What are the key properties of 3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one?
3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one has a molecular weight of 324.30 g/mol, XLogP of -2.84, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1-methylpyrimido[4,5-c]pyridazin-4-one is sourced from PubChem (CID 90467042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).