CID 157317005

C52H60BClI2N15O19 — CID 157317005

IUPAC—
SMILESC.COC(=O)/C=C/c1cn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12.Nc1ncnc2c1c(I)cn2C1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1ccc2cn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c3c2c(n1)NC=N3.OC[C@H]1OC(n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O.[B]
InChIInChI=1S/C15H18N4O6.C14H14N4O5.C11H11ClIN3O4.C11H13IN4O4.CH4.B/c1-24-9(21)3-2-7-4-19(14-10(7)13(16)17-6-18-14)15-12(23)11(22)8(5-20)25-15;19-4-7-10(21)11(22)14(23-7)18-3-6-1-2-8(20)17-12-9(6)13(18)16-5-15-12;12-9-6-4(13)1-16(10(6)15-3-14-9)11-8(19)7(18)5(2-17)20-11;12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11;;/h2-4,6,8,11-12,15,20,22-23H,5H2,1H3,(H2,16,17,18);1-3,5,7,10-11,14,19,21-22H,4H2,(H,15,16,17,20);1,3,5,7-8,11,17-19H,2H2;1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15);1H4;/b3-2+;;;;;/t8-,11-,12-,15?;7-,10-,11-,14?;2*5-,7-,8-,11?;;/m1111../s1
InChIKeyFTAFXDMYUJZNDV-OQWWXZJPSA-N
MW1499.21 g/mol
LogP-2.31
Rot. Bonds10

About CID 157317005

CID 157317005 (PubChem CID 157317005) has the molecular formula C52H60BClI2N15O19 and a molecular weight of 1499.21 g/mol.

Molecular Properties

Compound NameCID 157317005
PubChem CID157317005
Molecular FormulaC52H60BClI2N15O19
Molecular Weight1499.21 g/mol
Exact Mass1498.21
IUPAC Name—
SMILESC.COC(=O)/C=C/c1cn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12.Nc1ncnc2c1c(I)cn2C1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1ccc2cn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c3c2c(n1)NC=N3.OC[C@H]1OC(n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O.[B]
InChIInChI=1S/C15H18N4O6.C14H14N4O5.C11H11ClIN3O4.C11H13IN4O4.CH4.B/c1-24-9(21)3-2-7-4-19(14-10(7)13(16)17-6-18-14)15-12(23)11(22)8(5-20)25-15;19-4-7-10(21)11(22)14(23-7)18-3-6-1-2-8(20)17-12-9(6)13(18)16-5-15-12;12-9-6-4(13)1-16(10(6)15-3-14-9)11-8(19)7(18)5(2-17)20-11;12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11;;/h2-4,6,8,11-12,15,20,22-23H,5H2,1H3,(H2,16,17,18);1-3,5,7,10-11,14,19,21-22H,4H2,(H,15,16,17,20);1,3,5,7-8,11,17-19H,2H2;1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15);1H4;/b3-2+;;;;;/t8-,11-,12-,15?;7-,10-,11-,14?;2*5-,7-,8-,11?;;/m1111../s1
InChIKeyFTAFXDMYUJZNDV-OQWWXZJPSA-N
XLogP-2.31
TPSA509.43 Ų
H-Bond Donors15
H-Bond Acceptors34
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.21
LogP ≤ 5-2.31
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
CID 135477941
ethyl 3-[4-amino-7-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate
CID 68877790
methyl 3-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoate
CID 54077597
methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
CID 90821417
(2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 57063340
(2S,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
CID 53252934
(2R,3R,4S,5S)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
CID 10949191
methyl 3-[1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 123526978
methyl 3-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 71438737
3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
CID 136599253
(3R,4S)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89227848
(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

Frequently Asked Questions

What is the IUPAC name of CID 157317005?
The IUPAC name of CID 157317005 (CID 157317005) is not available.
What is the SMILES notation for CID 157317005?
The canonical SMILES for CID 157317005 is C.COC(=O)/C=C/c1cn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12.Nc1ncnc2c1c(I)cn2C1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1ccc2cn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c3c2c(n1)NC=N3.OC[C@H]1OC(n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O.[B].
What is the InChIKey of CID 157317005?
The InChIKey is FTAFXDMYUJZNDV-OQWWXZJPSA-N. The full InChI is InChI=1S/C15H18N4O6.C14H14N4O5.C11H11ClIN3O4.C11H13IN4O4.CH4.B/c1-24-9(21)3-2-7-4-19(14-10(7)13(16)17-6-18-14)15-12(23)11(22)8(5-20)25-15;19-4-7-10(21)11(22)14(23-7)18-3-6-1-2-8(20)17-12-9(6)13(18)16-5-15-12;12-9-6-4(13)1-16(10(6)15-3-14-9)11-8(19)7(18)5(2-17)20-11;12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11;;/h2-4,6,8,11-12,15,20,22-23H,5H2,1H3,(H2,16,17,18);1-3,5,7,10-11,14,19,21-22H,4H2,(H,15,16,17,20);1,3,5,7-8,11,17-19H,2H2;1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15);1H4;/b3-2+;;;;;/t8-,11-,12-,15?;7-,10-,11-,14?;2*5-,7-,8-,11?;;/m1111../s1.
What are the key properties of CID 157317005?
CID 157317005 has a molecular weight of 1499.21 g/mol, XLogP of -2.31, 10 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157317005 is sourced from PubChem (CID 157317005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).