CID 21040818

C14H17B2ClIN3O4 — CID 21040818

IUPAC—
SMILESC[B]OCC1OC(n2cc(I)c3c(Cl)ncnc32)C(C)(O)C1O[B]C
InChIInChI=1S/C14H17B2ClIN3O4/c1-14(22)10(25-16-3)8(5-23-15-2)24-13(14)21-4-7(18)9-11(17)19-6-20-12(9)21/h4,6,8,10,13,22H,5H2,1-3H3
InChIKeyRDYAYTZOVRQOPK-UHFFFAOYSA-N
MW475.29 g/mol
LogP2.07
Rot. Bonds6

About CID 21040818

CID 21040818 (PubChem CID 21040818) has the molecular formula C14H17B2ClIN3O4 and a molecular weight of 475.29 g/mol.

Molecular Properties

Compound NameCID 21040818
PubChem CID21040818
Molecular FormulaC14H17B2ClIN3O4
Molecular Weight475.29 g/mol
Exact Mass475.01
IUPAC Name—
SMILESC[B]OCC1OC(n2cc(I)c3c(Cl)ncnc32)C(C)(O)C1O[B]C
InChIInChI=1S/C14H17B2ClIN3O4/c1-14(22)10(25-16-3)8(5-23-15-2)24-13(14)21-4-7(18)9-11(17)19-6-20-12(9)21/h4,6,8,10,13,22H,5H2,1-3H3
InChIKeyRDYAYTZOVRQOPK-UHFFFAOYSA-N
XLogP2.07
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 21040839
CID 21040839
(2R,3R,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 87739575
4-chloro-7-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidine
CID 87739472
(2R,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 70837581
(2R,4R,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127321
(2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 11734107
(2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 57063340
[(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate
CID 141246335
7-[(3aR,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine
CID 10504781
[3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate
CID 21040846
(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 71732232
7-[(3aS,6R)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine
CID 140541615

Frequently Asked Questions

What is the IUPAC name of CID 21040818?
The IUPAC name of CID 21040818 (CID 21040818) is not available.
What is the SMILES notation for CID 21040818?
The canonical SMILES for CID 21040818 is C[B]OCC1OC(n2cc(I)c3c(Cl)ncnc32)C(C)(O)C1O[B]C.
What is the InChIKey of CID 21040818?
The InChIKey is RDYAYTZOVRQOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17B2ClIN3O4/c1-14(22)10(25-16-3)8(5-23-15-2)24-13(14)21-4-7(18)9-11(17)19-6-20-12(9)21/h4,6,8,10,13,22H,5H2,1-3H3.
What are the key properties of CID 21040818?
CID 21040818 has a molecular weight of 475.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21040818 is sourced from PubChem (CID 21040818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).