(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C18H19ClN4O5 — CID 135307584

IUPAC(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCc1cn([C@@H]2O[C@H]([C@H](O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c2ncnc(NO)c12
InChIInChI=1S/C18H19ClN4O5/c1-8-6-23(17-11(8)16(22-27)20-7-21-17)18-14(26)13(25)15(28-18)12(24)9-2-4-10(19)5-3-9/h2-7,12-15,18,24-27H,1H3,(H,20,21,22)/t12-,13+,14-,15-,18-/m1/s1
InChIKeyLBTNCWRBHFKPFE-KQVLKZGSSA-N
MW406.83 g/mol
LogP1.55
Rot. Bonds4

About (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 135307584) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID135307584
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC Name(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCc1cn([C@@H]2O[C@H]([C@H](O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c2ncnc(NO)c12
InChIInChI=1S/C18H19ClN4O5/c1-8-6-23(17-11(8)16(22-27)20-7-21-17)18-14(26)13(25)15(28-18)12(24)9-2-4-10(19)5-3-9/h2-7,12-15,18,24-27H,1H3,(H,20,21,22)/t12-,13+,14-,15-,18-/m1/s1
InChIKeyLBTNCWRBHFKPFE-KQVLKZGSSA-N
XLogP1.55
TPSA132.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 135307567
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[5-ethynyl-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307502
(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307604
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 135307595
O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate
CID 142419840
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride
CID 155706335
[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioic S-acid
CID 135317035
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
(2R,3S,4R,5R)-2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519011
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol
CID 135317196
[1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea
CID 135318277
N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide
CID 135317296

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 135307584) is (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is Cc1cn([C@@H]2O[C@H]([C@H](O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c2ncnc(NO)c12.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is LBTNCWRBHFKPFE-KQVLKZGSSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c1-8-6-23(17-11(8)16(22-27)20-7-21-17)18-14(26)13(25)15(28-18)12(24)9-2-4-10(19)5-3-9/h2-7,12-15,18,24-27H,1H3,(H,20,21,22)/t12-,13+,14-,15-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 406.83 g/mol, XLogP of 1.55, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 135307584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).