[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid

C39H74N6O13P2 — CID 165066292

IUPAC[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)Cn1ccc(N)nc1=O.CCCCOP(=O)(O)COC(CO)Cn1ccc(N)nc1=O
InChIInChI=1S/C27H52N3O7P.C12H22N3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32;1-2-3-6-21-22(18,19)9-20-10(8-16)7-15-5-4-11(13)14-12(15)17/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32);4-5,10,16H,2-3,6-9H2,1H3,(H,18,19)(H2,13,14,17)
InChIKeySADUWHBGKOXBSZ-UHFFFAOYSA-N
MW897.00 g/mol
LogP5.41
Rot. Bonds36

About [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid

[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid (PubChem CID 165066292) has the molecular formula C39H74N6O13P2 and a molecular weight of 897.00 g/mol. Its IUPAC name is [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid.

Molecular Properties

Compound Name[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
PubChem CID165066292
Molecular FormulaC39H74N6O13P2
Molecular Weight897.00 g/mol
Exact Mass896.48
IUPAC Name[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)Cn1ccc(N)nc1=O.CCCCOP(=O)(O)COC(CO)Cn1ccc(N)nc1=O
InChIInChI=1S/C27H52N3O7P.C12H22N3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32;1-2-3-6-21-22(18,19)9-20-10(8-16)7-15-5-4-11(13)14-12(15)17/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32);4-5,10,16H,2-3,6-9H2,1H3,(H,18,19)(H2,13,14,17)
InChIKeySADUWHBGKOXBSZ-UHFFFAOYSA-N
XLogP5.41
TPSA283.03 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500897.00
LogP ≤ 55.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid with MolForge

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Related Compounds

[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid
CID 144858397
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 74332149
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid
CID 5272922
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate
CID 122198728
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid
CID 24970051
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid
CID 11319842
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
CID 11578443
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid
CID 88562073
[(2S)-1-(2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 71555228
sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane
CID 158329904
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol
CID 174885428
[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 11973994

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The IUPAC name of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid (CID 165066292) is [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid.
What is the SMILES notation for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The canonical SMILES for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)Cn1ccc(N)nc1=O.CCCCOP(=O)(O)COC(CO)Cn1ccc(N)nc1=O.
What is the InChIKey of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The InChIKey is SADUWHBGKOXBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N3O7P.C12H22N3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32;1-2-3-6-21-22(18,19)9-20-10(8-16)7-15-5-4-11(13)14-12(15)17/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32);4-5,10,16H,2-3,6-9H2,1H3,(H,18,19)(H2,13,14,17).
What are the key properties of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid has a molecular weight of 897.00 g/mol, XLogP of 5.41, 36 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid is sourced from PubChem (CID 165066292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).