6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid

C21H37N4O5P — CID 159935722

IUPAC6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid
SMILESC=P(C)(C)CC(C)[C@H]1O[C@@H](n2ccc(N)n/c2=N\CCCCC(C)C(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H37N4O5P/c1-13(20(28)29)8-6-7-10-23-21-24-15(22)9-11-25(21)19-17(27)16(26)18(30-19)14(2)12-31(3,4)5/h9,11,13-14,16-19,26-27H,3,6-8,10,12H2,1-2,4-5H3,(H,28,29)(H2,22,23,24)/t13?,14?,16-,17+,18+,19+/m0/s1
InChIKeyWOZRJUDJQLMMFA-PVUONAMYSA-N
MW456.52 g/mol
LogP1.22
Rot. Bonds10

About 6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid

6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid (PubChem CID 159935722) has the molecular formula C21H37N4O5P and a molecular weight of 456.52 g/mol. Its IUPAC name is 6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid.

Molecular Properties

Compound Name6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid
PubChem CID159935722
Molecular FormulaC21H37N4O5P
Molecular Weight456.52 g/mol
Exact Mass456.25
IUPAC Name6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid
SMILESC=P(C)(C)CC(C)[C@H]1O[C@@H](n2ccc(N)n/c2=N\CCCCC(C)C(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H37N4O5P/c1-13(20(28)29)8-6-7-10-23-21-24-15(22)9-11-25(21)19-17(27)16(26)18(30-19)14(2)12-31(3,4)5/h9,11,13-14,16-19,26-27H,3,6-8,10,12H2,1-2,4-5H3,(H,28,29)(H2,22,23,24)/t13?,14?,16-,17+,18+,19+/m0/s1
InChIKeyWOZRJUDJQLMMFA-PVUONAMYSA-N
XLogP1.22
TPSA143.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-amino-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid;(2R,3R,4S,5R)-2-(4-amino-2-methylidene-5-prop-1-ynylpyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;9H-fluoren-9-ylmethoxycarbonyl 6-[[4-amino-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoate;methane
CID 160566801
(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]oxolane-3,4-diol
CID 159232284
4-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-yl]pyrimidin-2-one
CID 121336842
(2R,3R,4S,5R)-2-(7-amino-2-ethylimidazo[4,5-b]pyridin-3-yl)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]oxolane-3,4-diol
CID 159526008
sodium [(2R)-2-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-hydroxyphosphinate
CID 54763529
9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one
CID 158541198
(2R,3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]oxolane-3,4-diol
CID 159935721
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-trihydroxyphosphanium
CID 176805301

Frequently Asked Questions

What is the IUPAC name of 6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid?
The IUPAC name of 6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid (CID 159935722) is 6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid.
What is the SMILES notation for 6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid?
The canonical SMILES for 6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid is C=P(C)(C)CC(C)[C@H]1O[C@@H](n2ccc(N)n/c2=N\CCCCC(C)C(=O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of 6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid?
The InChIKey is WOZRJUDJQLMMFA-PVUONAMYSA-N. The full InChI is InChI=1S/C21H37N4O5P/c1-13(20(28)29)8-6-7-10-23-21-24-15(22)9-11-25(21)19-17(27)16(26)18(30-19)14(2)12-31(3,4)5/h9,11,13-14,16-19,26-27H,3,6-8,10,12H2,1-2,4-5H3,(H,28,29)(H2,22,23,24)/t13?,14?,16-,17+,18+,19+/m0/s1.
What are the key properties of 6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid?
6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid has a molecular weight of 456.52 g/mol, XLogP of 1.22, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-amino-1-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-ylidene]amino]-2-methylhexanoic acid is sourced from PubChem (CID 159935722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).