(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol

C19H22ClFN4O5 — CID 163828921

IUPAC(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
SMILESCONC1=NC=NC2C1C=CN2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C19H22ClFN4O5/c1-19(28)14(27)18(25-6-5-10-16(24-29-2)22-8-23-17(10)25)30-15(19)13(26)9-3-4-11(20)12(21)7-9/h3-8,10,13-15,17-18,26-28H,1-2H3,(H,22,23,24)/t10?,13-,14+,15-,17?,18-,19+/m1/s1
InChIKeyOBZAHZVUTPRAIJ-ZDJLCBMBSA-N
MW440.86 g/mol
LogP0.71
Rot. Bonds4

About (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol (PubChem CID 163828921) has the molecular formula C19H22ClFN4O5 and a molecular weight of 440.86 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
PubChem CID163828921
Molecular FormulaC19H22ClFN4O5
Molecular Weight440.86 g/mol
Exact Mass440.13
IUPAC Name(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
SMILESCONC1=NC=NC2C1C=CN2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C19H22ClFN4O5/c1-19(28)14(27)18(25-6-5-10-16(24-29-2)22-8-23-17(10)25)30-15(19)13(26)9-3-4-11(20)12(21)7-9/h3-8,10,13-15,17-18,26-28H,1-2H3,(H,22,23,24)/t10?,13-,14+,15-,17?,18-,19+/m1/s1
InChIKeyOBZAHZVUTPRAIJ-ZDJLCBMBSA-N
XLogP0.71
TPSA119.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol (CID 163828921) is (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol is CONC1=NC=NC2C1C=CN2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@](C)(O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol?
The InChIKey is OBZAHZVUTPRAIJ-ZDJLCBMBSA-N. The full InChI is InChI=1S/C19H22ClFN4O5/c1-19(28)14(27)18(25-6-5-10-16(24-29-2)22-8-23-17(10)25)30-15(19)13(26)9-3-4-11(20)12(21)7-9/h3-8,10,13-15,17-18,26-28H,1-2H3,(H,22,23,24)/t10?,13-,14+,15-,17?,18-,19+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol has a molecular weight of 440.86 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)-4a,7a-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 163828921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).