CID 66778253

C30H35N6O10P — CID 66778253

IUPAC—
SMILESCOc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\[C@@H](C)C(=O)OC2CCOCC2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C30H35N6O10P/c1-16(27(38)44-18-10-12-42-13-11-18)35-47(40)46-23-19-7-5-4-6-17(19)8-9-20(23)43-14-21-24(37)30(2,39)28(45-21)36-15-32-22-25(36)33-29(31)34-26(22)41-3/h4-9,15-16,18,21,24,28,37,39H,10-14H2,1-3H3,(H2,31,33,34)/t16-,21+,24+,28?,30+/m0/s1
InChIKeyUQRFSRVEDVSIAK-UVIWGOTRSA-N
MW670.62 g/mol
LogP2.00
Rot. Bonds10

About CID 66778253

CID 66778253 (PubChem CID 66778253) has the molecular formula C30H35N6O10P and a molecular weight of 670.62 g/mol.

Molecular Properties

Compound NameCID 66778253
PubChem CID66778253
Molecular FormulaC30H35N6O10P
Molecular Weight670.62 g/mol
Exact Mass670.22
IUPAC Name—
SMILESCOc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\[C@@H](C)C(=O)OC2CCOCC2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C30H35N6O10P/c1-16(27(38)44-18-10-12-42-13-11-18)35-47(40)46-23-19-7-5-4-6-17(19)8-9-20(23)43-14-21-24(37)30(2,39)28(45-21)36-15-32-22-25(36)33-29(31)34-26(22)41-3/h4-9,15-16,18,21,24,28,37,39H,10-14H2,1-3H3,(H2,31,33,34)/t16-,21+,24+,28?,30+/m0/s1
InChIKeyUQRFSRVEDVSIAK-UVIWGOTRSA-N
XLogP2.00
TPSA217.95 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.62
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

CID 66778715
CID 66778715
CID 90149796
CID 90149796
CID 66779155
CID 66779155
[2-[[(2R,3R,4S)-5-(2-amino-6-methoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxido-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]iminophosphanium
CID 140655401
[2-[[(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]imino-oxidophosphanium
CID 140655416
[2-[[(2R,3R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-[(2S)-1-(3,3-dimethylbutoxy)-1-oxopropan-2-yl]imino-oxidophosphanium
CID 140655393
CID 66779175
CID 66779175
CID 66779465
CID 66779465
[2-[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]imino-oxidophosphanium
CID 140655411
[3-[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-methylnaphthalen-1-yl]oxy-[(2S)-1-(2,2-dimethylpropoxy)-3-methyl-1-oxobutan-2-yl]imino-oxidophosphanium
CID 142710391
CID 66740922
CID 66740922
CID 87223111
CID 87223111

Frequently Asked Questions

What is the IUPAC name of CID 66778253?
The IUPAC name of CID 66778253 (CID 66778253) is not available.
What is the SMILES notation for CID 66778253?
The canonical SMILES for CID 66778253 is COc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc3ccccc3c2O/[P+]([O-])=N\[C@@H](C)C(=O)OC2CCOCC2)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of CID 66778253?
The InChIKey is UQRFSRVEDVSIAK-UVIWGOTRSA-N. The full InChI is InChI=1S/C30H35N6O10P/c1-16(27(38)44-18-10-12-42-13-11-18)35-47(40)46-23-19-7-5-4-6-17(19)8-9-20(23)43-14-21-24(37)30(2,39)28(45-21)36-15-32-22-25(36)33-29(31)34-26(22)41-3/h4-9,15-16,18,21,24,28,37,39H,10-14H2,1-3H3,(H2,31,33,34)/t16-,21+,24+,28?,30+/m0/s1.
What are the key properties of CID 66778253?
CID 66778253 has a molecular weight of 670.62 g/mol, XLogP of 2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66778253 is sourced from PubChem (CID 66778253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).