CID 135536950

C26H45N5NaO5 — CID 135536950

IUPAC—
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.Nc1nc2c(ncn2COCCO)c(=O)[nH]1.[Na]
InChIInChI=1S/C18H34O2.C8H11N5O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3,14H,1-2,4H2,(H3,9,11,12,15);/b10-9-;;
InChIKeyMPTRBSWNSOIYKH-XXAVUKJNSA-N
MW530.67 g/mol
LogP4.40
Rot. Bonds19

About CID 135536950

CID 135536950 (PubChem CID 135536950) has the molecular formula C26H45N5NaO5 and a molecular weight of 530.67 g/mol.

Molecular Properties

Compound NameCID 135536950
PubChem CID135536950
Molecular FormulaC26H45N5NaO5
Molecular Weight530.67 g/mol
Exact Mass530.33
IUPAC Name—
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.Nc1nc2c(ncn2COCCO)c(=O)[nH]1.[Na]
InChIInChI=1S/C18H34O2.C8H11N5O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3,14H,1-2,4H2,(H3,9,11,12,15);/b10-9-;;
InChIKeyMPTRBSWNSOIYKH-XXAVUKJNSA-N
XLogP4.40
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
CID 135937374
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;(Z)-octadec-9-enoic acid
CID 175198503
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328
[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate
CID 149431782
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate
CID 136630156
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid
CID 173013662
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
CID 136880185
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid
CID 135545962

Frequently Asked Questions

What is the IUPAC name of CID 135536950?
The IUPAC name of CID 135536950 (CID 135536950) is not available.
What is the SMILES notation for CID 135536950?
The canonical SMILES for CID 135536950 is CCCCCCCC/C=C\CCCCCCCC(=O)O.Nc1nc2c(ncn2COCCO)c(=O)[nH]1.[Na].
What is the InChIKey of CID 135536950?
The InChIKey is MPTRBSWNSOIYKH-XXAVUKJNSA-N. The full InChI is InChI=1S/C18H34O2.C8H11N5O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3,14H,1-2,4H2,(H3,9,11,12,15);/b10-9-;;.
What are the key properties of CID 135536950?
CID 135536950 has a molecular weight of 530.67 g/mol, XLogP of 4.40, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135536950 is sourced from PubChem (CID 135536950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).