(2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol

C12H21N5O5 — CID 171383933

IUPAC(2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN(C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1
InChIInChI=1S/C12H21N5O5/c1-17(2)12-14-3-5(13)10(16-12)15-11-9(21)8(20)7(19)6(4-18)22-11/h3,6-9,11,18-21H,4,13H2,1-2H3,(H,14,15,16)/t6-,7-,8+,9-,11-/m1/s1
InChIKeyLNTIYIWIZZKGKR-ZBGLXGBJSA-N
MW315.33 g/mol
LogP-2.66
Rot. Bonds4

About (2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171383933) has the molecular formula C12H21N5O5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID171383933
Molecular FormulaC12H21N5O5
Molecular Weight315.33 g/mol
Exact Mass315.15
IUPAC Name(2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN(C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1
InChIInChI=1S/C12H21N5O5/c1-17(2)12-14-3-5(13)10(16-12)15-11-9(21)8(20)7(19)6(4-18)22-11/h3,6-9,11,18-21H,4,13H2,1-2H3,(H,14,15,16)/t6-,7-,8+,9-,11-/m1/s1
InChIKeyLNTIYIWIZZKGKR-ZBGLXGBJSA-N
XLogP-2.66
TPSA157.22 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.33
LogP ≤ 5-2.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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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
2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89146864
(2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 58996356
(3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 131883580
(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
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxane-3,4,5-triol
CID 70184570
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]anilino]oxane-3,4,5-triol
CID 124766547
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
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
(2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
CID 88688420

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171383933) is (2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol is CN(C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LNTIYIWIZZKGKR-ZBGLXGBJSA-N. The full InChI is InChI=1S/C12H21N5O5/c1-17(2)12-14-3-5(13)10(16-12)15-11-9(21)8(20)7(19)6(4-18)22-11/h3,6-9,11,18-21H,4,13H2,1-2H3,(H,14,15,16)/t6-,7-,8+,9-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 315.33 g/mol, XLogP of -2.66, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[5-amino-2-(dimethylamino)pyrimidin-4-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171383933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).