(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol

C12H16N6O4 — CID 14444273

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol
SMILESCNc1ncnc2c(N[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncnc12
InChIInChI=1S/C12H16N6O4/c1-13-10-6-7(15-3-16-10)11(17-4-14-6)18-12-9(21)8(20)5(2-19)22-12/h3-5,8-9,12,19-21H,2H2,1H3,(H,13,15,16)(H,14,17,18)/t5-,8-,9-,12-/m1/s1
InChIKeyCQGYGFHLUODSOO-JJNLEZRASA-N
MW308.30 g/mol
LogP-1.69
Rot. Bonds4

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol (PubChem CID 14444273) has the molecular formula C12H16N6O4 and a molecular weight of 308.30 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol
PubChem CID14444273
Molecular FormulaC12H16N6O4
Molecular Weight308.30 g/mol
Exact Mass308.12
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol
SMILESCNc1ncnc2c(N[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncnc12
InChIInChI=1S/C12H16N6O4/c1-13-10-6-7(15-3-16-10)11(17-4-14-6)18-12-9(21)8(20)5(2-19)22-12/h3-5,8-9,12,19-21H,2H2,1H3,(H,13,15,16)(H,14,17,18)/t5-,8-,9-,12-/m1/s1
InChIKeyCQGYGFHLUODSOO-JJNLEZRASA-N
XLogP-1.69
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 5-1.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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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
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxane-3,4,5-triol
CID 70184570
methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate
CID 10064578
(2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 101234336
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
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
(2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171383933
(2R,3R,4S,5S)-2-[(5-amino-6-methylsulfanylpyrimidin-4-yl)amino]-5-(hydroxymethyl)-4-methyloxolan-3-ol
CID 142854777
2-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyridine-3-carbonitrile
CID 10444838
(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51443483

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol (CID 14444273) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol is CNc1ncnc2c(N[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncnc12.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol?
The InChIKey is CQGYGFHLUODSOO-JJNLEZRASA-N. The full InChI is InChI=1S/C12H16N6O4/c1-13-10-6-7(15-3-16-10)11(17-4-14-6)18-12-9(21)8(20)5(2-19)22-12/h3-5,8-9,12,19-21H,2H2,1H3,(H,13,15,16)(H,14,17,18)/t5-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol has a molecular weight of 308.30 g/mol, XLogP of -1.69, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol is sourced from PubChem (CID 14444273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).