ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid

C18H34N7O5P — CID 143450863

IUPACethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid
SMILESC=C.CC.CC.O=C(O)CN(CCNCO)C(=O)Cn1cnc2c(=O)[nH]c(NP)nc21
InChIInChI=1S/C12H18N7O5P.2C2H6.C2H4/c20-6-13-1-2-18(4-8(22)23)7(21)3-19-5-14-9-10(19)15-12(17-25)16-11(9)24;3*1-2/h5,13,20H,1-4,6,25H2,(H,22,23)(H2,15,16,17,24);2*1-2H3;1-2H2
InChIKeyOICNIKYLALIRAU-UHFFFAOYSA-N
MW459.49 g/mol
LogP0.63
Rot. Bonds9

About ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid

ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid (PubChem CID 143450863) has the molecular formula C18H34N7O5P and a molecular weight of 459.49 g/mol. Its IUPAC name is ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Nameethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid
PubChem CID143450863
Molecular FormulaC18H34N7O5P
Molecular Weight459.49 g/mol
Exact Mass459.24
IUPAC Nameethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid
SMILESC=C.CC.CC.O=C(O)CN(CCNCO)C(=O)Cn1cnc2c(=O)[nH]c(NP)nc21
InChIInChI=1S/C12H18N7O5P.2C2H6.C2H4/c20-6-13-1-2-18(4-8(22)23)7(21)3-19-5-14-9-10(19)15-12(17-25)16-11(9)24;3*1-2/h5,13,20H,1-4,6,25H2,(H,22,23)(H2,15,16,17,24);2*1-2H3;1-2H2
InChIKeyOICNIKYLALIRAU-UHFFFAOYSA-N
XLogP0.63
TPSA165.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136642502
2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 135977659
N-[2-(methylamino)ethyl]-2-[2-(methylamino)-6-oxo-1H-purin-9-yl]-N-(2-oxopropyl)acetamide
CID 160551084
2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid
CID 143862992
2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide;ethane
CID 166164332
2-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136674942
2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide
CID 166164333
2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid
CID 137348200
ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 135535750
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 163851785
2-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136792098
2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
CID 160752178

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid?
The IUPAC name of ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid (CID 143450863) is ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid.
What is the SMILES notation for ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid?
The canonical SMILES for ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid is C=C.CC.CC.O=C(O)CN(CCNCO)C(=O)Cn1cnc2c(=O)[nH]c(NP)nc21.
What is the InChIKey of ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid?
The InChIKey is OICNIKYLALIRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N7O5P.2C2H6.C2H4/c20-6-13-1-2-18(4-8(22)23)7(21)3-19-5-14-9-10(19)15-12(17-25)16-11(9)24;3*1-2/h5,13,20H,1-4,6,25H2,(H,22,23)(H2,15,16,17,24);2*1-2H3;1-2H2.
What are the key properties of ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid?
ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid has a molecular weight of 459.49 g/mol, XLogP of 0.63, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;2-[2-(hydroxymethylamino)ethyl-[2-[6-oxo-2-(phosphanylamino)-1H-purin-9-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 143450863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).