(6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C27H40N6O3 — CID 174071001

IUPAC(6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILES[H]/N=C/C=C(N)c1cc(O[C@@H](C)[C@@H](C)CCCNC)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C27H40N6O3/c1-17(8-7-15-31-3)18(2)36-23-16-21(20(29)11-14-28)32-26(33-23)24(30)19-9-6-13-27(25(19)35)12-5-4-10-22(27)34/h11,14,16-18,28,31H,4-10,12-13,15,29-30H2,1-3H3/b20-11?,24-19?,28-14+/t17-,18-,27+/m0/s1
InChIKeyWOAKMXWDJLOSBT-GRFLHMFCSA-N
MW496.66 g/mol
LogP3.38
Rot. Bonds10

About (6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 174071001) has the molecular formula C27H40N6O3 and a molecular weight of 496.66 g/mol. Its IUPAC name is (6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID174071001
Molecular FormulaC27H40N6O3
Molecular Weight496.66 g/mol
Exact Mass496.32
IUPAC Name(6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILES[H]/N=C/C=C(N)c1cc(O[C@@H](C)[C@@H](C)CCCNC)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C27H40N6O3/c1-17(8-7-15-31-3)18(2)36-23-16-21(20(29)11-14-28)32-26(33-23)24(30)19-9-6-13-27(25(19)35)12-5-4-10-22(27)34/h11,14,16-18,28,31H,4-10,12-13,15,29-30H2,1-3H3/b20-11?,24-19?,28-14+/t17-,18-,27+/m0/s1
InChIKeyWOAKMXWDJLOSBT-GRFLHMFCSA-N
XLogP3.38
TPSA157.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione with MolForge

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Related Compounds

CID 168910624
CID 168910624
CID 172612857
CID 172612857
CID 172612858
CID 172612858
CID 168909598
CID 168909598
CID 168910326
CID 168910326
CID 168910339
CID 168910339
CID 168910342
CID 168910342
CID 168910439
CID 168910439
CID 168910476
CID 168910476
CID 168910502
CID 168910502
CID 168910522
CID 168910522
CID 168910532
CID 168910532

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 174071001) is (6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is [H]/N=C/C=C(N)c1cc(O[C@@H](C)[C@@H](C)CCCNC)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is WOAKMXWDJLOSBT-GRFLHMFCSA-N. The full InChI is InChI=1S/C27H40N6O3/c1-17(8-7-15-31-3)18(2)36-23-16-21(20(29)11-14-28)32-26(33-23)24(30)19-9-6-13-27(25(19)35)12-5-4-10-22(27)34/h11,14,16-18,28,31H,4-10,12-13,15,29-30H2,1-3H3/b20-11?,24-19?,28-14+/t17-,18-,27+/m0/s1.
What are the key properties of (6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 496.66 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[amino-[4-(1-amino-3-iminoprop-1-enyl)-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 174071001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).