CID 163715156

C40H63BF2N10NaO10Si2 — CID 163715156

IUPAC—
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](F)C2=O)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](F)[C@@H]2O)c(=O)[nH]1.[B].[H-].[Na+]
InChIInChI=1S/C20H32FN5O5Si.C20H30FN5O5Si.B.Na.H/c2*1-10(2)16(28)24-19-23-15-13(17(29)25-19)22-9-26(15)18-14(27)12(21)11(31-18)8-30-32(6,7)20(3,4)5;;;/h9-12,14,18,27H,8H2,1-7H3,(H2,23,24,25,28,29);9-12,18H,8H2,1-7H3,(H2,23,24,25,28,29);;;/q;;;+1;-1/t11-,12-,14+,18-;11-,12-,18-;;;/m11.../s1
InChIKeyDKQYYIPOUBZAHF-VRRFJFCOSA-N
MW971.97 g/mol
LogP1.61
Rot. Bonds12

About CID 163715156

CID 163715156 (PubChem CID 163715156) has the molecular formula C40H63BF2N10NaO10Si2 and a molecular weight of 971.97 g/mol.

Molecular Properties

Compound NameCID 163715156
PubChem CID163715156
Molecular FormulaC40H63BF2N10NaO10Si2
Molecular Weight971.97 g/mol
Exact Mass971.42
IUPAC Name—
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](F)C2=O)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](F)[C@@H]2O)c(=O)[nH]1.[B].[H-].[Na+]
InChIInChI=1S/C20H32FN5O5Si.C20H30FN5O5Si.B.Na.H/c2*1-10(2)16(28)24-19-23-15-13(17(29)25-19)22-9-26(15)18-14(27)12(21)11(31-18)8-30-32(6,7)20(3,4)5;;;/h9-12,14,18,27H,8H2,1-7H3,(H2,23,24,25,28,29);9-12,18H,8H2,1-7H3,(H2,23,24,25,28,29);;;/q;;;+1;-1/t11-,12-,14+,18-;11-,12-,18-;;;/m11.../s1
InChIKeyDKQYYIPOUBZAHF-VRRFJFCOSA-N
XLogP1.61
TPSA259.56 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.97
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174045120
N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride
CID 170587112
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 174232702
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxido-oxophosphanium
CID 140772408
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
N-[9-[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174012162
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170333968
N-[9-[3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;methane;tritiooxymethane
CID 161178681
N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-pent-4-enoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060417
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486

Frequently Asked Questions

What is the IUPAC name of CID 163715156?
The IUPAC name of CID 163715156 (CID 163715156) is not available.
What is the SMILES notation for CID 163715156?
The canonical SMILES for CID 163715156 is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](F)C2=O)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](F)[C@@H]2O)c(=O)[nH]1.[B].[H-].[Na+].
What is the InChIKey of CID 163715156?
The InChIKey is DKQYYIPOUBZAHF-VRRFJFCOSA-N. The full InChI is InChI=1S/C20H32FN5O5Si.C20H30FN5O5Si.B.Na.H/c2*1-10(2)16(28)24-19-23-15-13(17(29)25-19)22-9-26(15)18-14(27)12(21)11(31-18)8-30-32(6,7)20(3,4)5;;;/h9-12,14,18,27H,8H2,1-7H3,(H2,23,24,25,28,29);9-12,18H,8H2,1-7H3,(H2,23,24,25,28,29);;;/q;;;+1;-1/t11-,12-,14+,18-;11-,12-,18-;;;/m11.../s1.
What are the key properties of CID 163715156?
CID 163715156 has a molecular weight of 971.97 g/mol, XLogP of 1.61, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163715156 is sourced from PubChem (CID 163715156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).