CID 158178497

C28H33Cl2F2N15O10 — CID 158178497

IUPAC—
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@H]1F.Nc1nc(Cl)nc2nc[nH]c12.O=c1cc[nH]c(=O)[nH]1.O=c1ccn([C@@H]2O[C@H](CO)C(O)[C@H]2F)c(=O)[nH]1.[2H]N[3H]
InChIInChI=1S/C10H11ClFN5O3.C9H11FN2O5.C5H4ClN5.C4H4N2O2.H3N/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9;10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16;6-5-10-3(7)2-4(11-5)9-1-8-2;7-3-1-2-5-4(8)6-3;/h2-4,6,9,18-19H,1H2,(H2,13,15,16);1-2,4,6-8,13,15H,3H2,(H,11,14,16);1H,(H3,7,8,9,10,11);1-2H,(H2,5,6,7,8);1H3/t3-,4-,6?,9-;4-,6-,7?,8-;;;/m11.../s1/i/hTD
InChIKeyFYHCIQSYCFJVQS-GPKCJHDVSA-N
MW851.58 g/mol
LogP-2.41
Rot. Bonds4

About CID 158178497

CID 158178497 (PubChem CID 158178497) has the molecular formula C28H33Cl2F2N15O10 and a molecular weight of 851.58 g/mol.

Molecular Properties

Compound NameCID 158178497
PubChem CID158178497
Molecular FormulaC28H33Cl2F2N15O10
Molecular Weight851.58 g/mol
Exact Mass850.20
IUPAC Name—
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@H]1F.Nc1nc(Cl)nc2nc[nH]c12.O=c1cc[nH]c(=O)[nH]1.O=c1ccn([C@@H]2O[C@H](CO)C(O)[C@H]2F)c(=O)[nH]1.[2H]N[3H]
InChIInChI=1S/C10H11ClFN5O3.C9H11FN2O5.C5H4ClN5.C4H4N2O2.H3N/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9;10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16;6-5-10-3(7)2-4(11-5)9-1-8-2;7-3-1-2-5-4(8)6-3;/h2-4,6,9,18-19H,1H2,(H2,13,15,16);1-2,4,6-8,13,15H,3H2,(H,11,14,16);1H,(H3,7,8,9,10,11);1-2H,(H2,5,6,7,8);1H3/t3-,4-,6?,9-;4-,6-,7?,8-;;;/m11.../s1/i/hTD
InChIKeyFYHCIQSYCFJVQS-GPKCJHDVSA-N
XLogP-2.41
TPSA405.06 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.58
LogP ≤ 5-2.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

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Related Compounds

(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-fluoropyrimidine-2,4-dione
CID 174589258
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
CID 163209763
(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-ol
CID 88559441
9-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137278946
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251

Frequently Asked Questions

What is the IUPAC name of CID 158178497?
The IUPAC name of CID 158178497 (CID 158178497) is not available.
What is the SMILES notation for CID 158178497?
The canonical SMILES for CID 158178497 is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@H]1F.Nc1nc(Cl)nc2nc[nH]c12.O=c1cc[nH]c(=O)[nH]1.O=c1ccn([C@@H]2O[C@H](CO)C(O)[C@H]2F)c(=O)[nH]1.[2H]N[3H].
What is the InChIKey of CID 158178497?
The InChIKey is FYHCIQSYCFJVQS-GPKCJHDVSA-N. The full InChI is InChI=1S/C10H11ClFN5O3.C9H11FN2O5.C5H4ClN5.C4H4N2O2.H3N/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9;10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16;6-5-10-3(7)2-4(11-5)9-1-8-2;7-3-1-2-5-4(8)6-3;/h2-4,6,9,18-19H,1H2,(H2,13,15,16);1-2,4,6-8,13,15H,3H2,(H,11,14,16);1H,(H3,7,8,9,10,11);1-2H,(H2,5,6,7,8);1H3/t3-,4-,6?,9-;4-,6-,7?,8-;;;/m11.../s1/i/hTD.
What are the key properties of CID 158178497?
CID 158178497 has a molecular weight of 851.58 g/mol, XLogP of -2.41, 4 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158178497 is sourced from PubChem (CID 158178497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).