CID 87223120

C19H30N7O8P — CID 87223120

IUPAC—
SMILESCCCCN(OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O)/[P+]([O-])=N/C(C)C(=O)O
InChIInChI=1S/C19H30N7O8P/c1-5-6-7-26(35(31)24-10(2)16(28)29)33-8-11-13(27)19(3,30)17(34-11)25-9-21-12-14(25)22-18(20)23-15(12)32-4/h9-11,13,17,27,30H,5-8H2,1-4H3,(H,28,29)(H2,20,22,23)/t10?,11-,13-,17-,19-/m1/s1
InChIKeySNFHUWKGPQZGNO-FFCHPURHSA-N
MW515.46 g/mol
LogP-0.21
Rot. Bonds11

About CID 87223120

CID 87223120 (PubChem CID 87223120) has the molecular formula C19H30N7O8P and a molecular weight of 515.46 g/mol.

Molecular Properties

Compound NameCID 87223120
PubChem CID87223120
Molecular FormulaC19H30N7O8P
Molecular Weight515.46 g/mol
Exact Mass515.19
IUPAC Name—
SMILESCCCCN(OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O)/[P+]([O-])=N/C(C)C(=O)O
InChIInChI=1S/C19H30N7O8P/c1-5-6-7-26(35(31)24-10(2)16(28)29)33-8-11-13(27)19(3,30)17(34-11)25-9-21-12-14(25)22-18(20)23-15(12)32-4/h9-11,13,17,27,30H,5-8H2,1-4H3,(H,28,29)(H2,20,22,23)/t10?,11-,13-,17-,19-/m1/s1
InChIKeySNFHUWKGPQZGNO-FFCHPURHSA-N
XLogP-0.21
TPSA213.73 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 5-0.21
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 87223111
CID 87223111
(2R,3R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(methoxymethyl)-3-methyloxolane-3,4-diol
CID 137381020
2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(pentylamino)phosphoryl]amino]propanoic acid
CID 66978734
CID 66740922
CID 66740922
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
heptan-2-yl (2S)-2-[[[(3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate
CID 144698051
butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 56926199
methyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
CID 53389584
CID 90149962
CID 90149962
propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate
CID 90399088
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

Frequently Asked Questions

What is the IUPAC name of CID 87223120?
The IUPAC name of CID 87223120 (CID 87223120) is not available.
What is the SMILES notation for CID 87223120?
The canonical SMILES for CID 87223120 is CCCCN(OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O)/[P+]([O-])=N/C(C)C(=O)O.
What is the InChIKey of CID 87223120?
The InChIKey is SNFHUWKGPQZGNO-FFCHPURHSA-N. The full InChI is InChI=1S/C19H30N7O8P/c1-5-6-7-26(35(31)24-10(2)16(28)29)33-8-11-13(27)19(3,30)17(34-11)25-9-21-12-14(25)22-18(20)23-15(12)32-4/h9-11,13,17,27,30H,5-8H2,1-4H3,(H,28,29)(H2,20,22,23)/t10?,11-,13-,17-,19-/m1/s1.
What are the key properties of CID 87223120?
CID 87223120 has a molecular weight of 515.46 g/mol, XLogP of -0.21, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87223120 is sourced from PubChem (CID 87223120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).