CID 87223111

C21H26N7O8P — CID 87223111

IUPAC—
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CON(c2ccccc2)/[P+]([O-])=N/C(C)C(=O)O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C21H26N7O8P/c1-11(18(30)31)26-37(33)28(12-7-5-4-6-8-12)35-9-13-15(29)21(2,32)19(36-13)27-10-23-14-16(27)24-20(22)25-17(14)34-3/h4-8,10-11,13,15,19,29,32H,9H2,1-3H3,(H,30,31)(H2,22,24,25)/t11?,13-,15-,19-,21-/m1/s1
InChIKeyRWTSZJJKVWQFKJ-BLZHCNQWSA-N
MW535.45 g/mol
LogP0.19
Rot. Bonds9

About CID 87223111

CID 87223111 (PubChem CID 87223111) has the molecular formula C21H26N7O8P and a molecular weight of 535.45 g/mol.

Molecular Properties

Compound NameCID 87223111
PubChem CID87223111
Molecular FormulaC21H26N7O8P
Molecular Weight535.45 g/mol
Exact Mass535.16
IUPAC Name—
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CON(c2ccccc2)/[P+]([O-])=N/C(C)C(=O)O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C21H26N7O8P/c1-11(18(30)31)26-37(33)28(12-7-5-4-6-8-12)35-9-13-15(29)21(2,32)19(36-13)27-10-23-14-16(27)24-20(22)25-17(14)34-3/h4-8,10-11,13,15,19,29,32H,9H2,1-3H3,(H,30,31)(H2,22,24,25)/t11?,13-,15-,19-,21-/m1/s1
InChIKeyRWTSZJJKVWQFKJ-BLZHCNQWSA-N
XLogP0.19
TPSA213.73 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.45
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

CID 87223120
CID 87223120
CID 66740922
CID 66740922
(2R,3R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(methoxymethyl)-3-methyloxolane-3,4-diol
CID 137381020
CID 90149962
CID 90149962
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
CID 66778715
CID 66778715
CID 66778253
CID 66778253
2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid
CID 90083279
propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate
CID 58455345
CID 66779175
CID 66779175
[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[3-amino-4-(1-phenylethoxy)butyl]sulfanyl-oxophosphanium
CID 123516082
[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

Frequently Asked Questions

What is the IUPAC name of CID 87223111?
The IUPAC name of CID 87223111 (CID 87223111) is not available.
What is the SMILES notation for CID 87223111?
The canonical SMILES for CID 87223111 is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CON(c2ccccc2)/[P+]([O-])=N/C(C)C(=O)O)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of CID 87223111?
The InChIKey is RWTSZJJKVWQFKJ-BLZHCNQWSA-N. The full InChI is InChI=1S/C21H26N7O8P/c1-11(18(30)31)26-37(33)28(12-7-5-4-6-8-12)35-9-13-15(29)21(2,32)19(36-13)27-10-23-14-16(27)24-20(22)25-17(14)34-3/h4-8,10-11,13,15,19,29,32H,9H2,1-3H3,(H,30,31)(H2,22,24,25)/t11?,13-,15-,19-,21-/m1/s1.
What are the key properties of CID 87223111?
CID 87223111 has a molecular weight of 535.45 g/mol, XLogP of 0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87223111 is sourced from PubChem (CID 87223111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).