CID 66779465

C32H34N7O8P — CID 66779465

IUPAC—
SMILESCC(/N=[P+](/[O-])Oc1c(OC[C@H]2OC(n3cnc4c(NCCc5ccccc5)nc(N)nc43)[C@](C)(O)[C@@H]2O)ccc2ccccc12)C(=O)O
InChIInChI=1S/C32H34N7O8P/c1-18(29(41)42)38-48(44)47-25-21-11-7-6-10-20(21)12-13-22(25)45-16-23-26(40)32(2,43)30(46-23)39-17-35-24-27(36-31(33)37-28(24)39)34-15-14-19-8-4-3-5-9-19/h3-13,17-18,23,26,30,40,43H,14-16H2,1-2H3,(H,41,42)(H3,33,34,36,37)/t18?,23-,26-,30?,32-/m1/s1
InChIKeyVDZWYJFOGKMJPO-OCEGZXIXSA-N
MW675.64 g/mol
LogP3.01
Rot. Bonds12

About CID 66779465

CID 66779465 (PubChem CID 66779465) has the molecular formula C32H34N7O8P and a molecular weight of 675.64 g/mol.

Molecular Properties

Compound NameCID 66779465
PubChem CID66779465
Molecular FormulaC32H34N7O8P
Molecular Weight675.64 g/mol
Exact Mass675.22
IUPAC Name—
SMILESCC(/N=[P+](/[O-])Oc1c(OC[C@H]2OC(n3cnc4c(NCCc5ccccc5)nc(N)nc43)[C@](C)(O)[C@@H]2O)ccc2ccccc12)C(=O)O
InChIInChI=1S/C32H34N7O8P/c1-18(29(41)42)38-48(44)47-25-21-11-7-6-10-20(21)12-13-22(25)45-16-23-26(40)32(2,43)30(46-23)39-17-35-24-27(36-31(33)37-28(24)39)34-15-14-19-8-4-3-5-9-19/h3-13,17-18,23,26,30,40,43H,14-16H2,1-2H3,(H,41,42)(H3,33,34,36,37)/t18?,23-,26-,30?,32-/m1/s1
InChIKeyVDZWYJFOGKMJPO-OCEGZXIXSA-N
XLogP3.01
TPSA222.52 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.64
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

CID 66740922
CID 66740922
[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
CID 90149996
CID 90149996
CID 66778253
CID 66778253
CID 66778715
CID 66778715
CID 66779175
CID 66779175
[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
[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 90149796
CID 90149796
CID 87223111
CID 87223111

Frequently Asked Questions

What is the IUPAC name of CID 66779465?
The IUPAC name of CID 66779465 (CID 66779465) is not available.
What is the SMILES notation for CID 66779465?
The canonical SMILES for CID 66779465 is CC(/N=[P+](/[O-])Oc1c(OC[C@H]2OC(n3cnc4c(NCCc5ccccc5)nc(N)nc43)[C@](C)(O)[C@@H]2O)ccc2ccccc12)C(=O)O.
What is the InChIKey of CID 66779465?
The InChIKey is VDZWYJFOGKMJPO-OCEGZXIXSA-N. The full InChI is InChI=1S/C32H34N7O8P/c1-18(29(41)42)38-48(44)47-25-21-11-7-6-10-20(21)12-13-22(25)45-16-23-26(40)32(2,43)30(46-23)39-17-35-24-27(36-31(33)37-28(24)39)34-15-14-19-8-4-3-5-9-19/h3-13,17-18,23,26,30,40,43H,14-16H2,1-2H3,(H,41,42)(H3,33,34,36,37)/t18?,23-,26-,30?,32-/m1/s1.
What are the key properties of CID 66779465?
CID 66779465 has a molecular weight of 675.64 g/mol, XLogP of 3.01, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66779465 is sourced from PubChem (CID 66779465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).