(4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

C16H25N5O3 — CID 100900773

IUPAC(4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN(CC=C)C[C@H](O)CN1C=N[C@@H]2[C@H]1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H25N5O3/c1-5-7-20(8-6-2)9-12(22)10-21-11-17-14-13(21)15(23)19(4)16(24)18(14)3/h5-6,11-14,22H,1-2,7-10H2,3-4H3/t12-,13-,14-/m0/s1
InChIKeyHFNKCDPQPNEYJA-IHRRRGAJSA-N
MW335.41 g/mol
LogP-0.42
Rot. Bonds8

About (4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

(4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 100900773) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is (4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name(4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID100900773
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name(4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN(CC=C)C[C@H](O)CN1C=N[C@@H]2[C@H]1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H25N5O3/c1-5-7-20(8-6-2)9-12(22)10-21-11-17-14-13(21)15(23)19(4)16(24)18(14)3/h5-6,11-14,22H,1-2,7-10H2,3-4H3/t12-,13-,14-/m0/s1
InChIKeyHFNKCDPQPNEYJA-IHRRRGAJSA-N
XLogP-0.42
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of (4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione (CID 100900773) is (4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for (4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for (4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione is C=CCN(CC=C)C[C@H](O)CN1C=N[C@@H]2[C@H]1C(=O)N(C)C(=O)N2C.
What is the InChIKey of (4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is HFNKCDPQPNEYJA-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-5-7-20(8-6-2)9-12(22)10-21-11-17-14-13(21)15(23)19(4)16(24)18(14)3/h5-6,11-14,22H,1-2,7-10H2,3-4H3/t12-,13-,14-/m0/s1.
What are the key properties of (4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
(4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 335.41 g/mol, XLogP of -0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-7-[(2S)-3-[bis(prop-2-enyl)amino]-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 100900773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).